5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile

C109H102Cl5N25O2S — CID 159914395

IUPAC5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(C)cc1CNc1n[nH]c(Cc2cccc(Cl)c2)c1C#N.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.N#Cc1c(NCc2ccc(-c3ccccn3)s2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(NCc2ccc(N3CCCCC3)nc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6.C23H19ClN4O.C22H23ClN6.C21H16ClN5S.C20H19ClN4O/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;23-18-6-4-5-16(11-18)12-20-19(13-24)22(28-27-20)26-15-17-7-8-21(25-14-17)29-9-2-1-3-10-29;22-15-5-3-4-14(10-15)11-19-17(12-23)21(27-26-19)25-13-16-7-8-20(28-16)18-6-1-2-9-24-18;1-13-6-7-19(26-2)15(8-13)12-23-20-17(11-22)18(24-25-20)10-14-4-3-5-16(21)9-14/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);4-8,11,14H,1-3,9-10,12,15H2,(H2,26,27,28);1-10H,11,13H2,(H2,25,26,27);3-9H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyNXPBRGHDENPZOQ-UHFFFAOYSA-N
MW2003.52 g/mol
LogP23.83
Rot. Bonds30

About 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile

5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 159914395) has the molecular formula C109H102Cl5N25O2S and a molecular weight of 2003.52 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID159914395
Molecular FormulaC109H102Cl5N25O2S
Molecular Weight2003.52 g/mol
Exact Mass1999.68
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(C)cc1CNc1n[nH]c(Cc2cccc(Cl)c2)c1C#N.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.N#Cc1c(NCc2ccc(-c3ccccn3)s2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(NCc2ccc(N3CCCCC3)nc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6.C23H19ClN4O.C22H23ClN6.C21H16ClN5S.C20H19ClN4O/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;23-18-6-4-5-16(11-18)12-20-19(13-24)22(28-27-20)26-15-17-7-8-21(25-14-17)29-9-2-1-3-10-29;22-15-5-3-4-14(10-15)11-19-17(12-23)21(27-26-19)25-13-16-7-8-20(28-16)18-6-1-2-9-24-18;1-13-6-7-19(26-2)15(8-13)12-23-20-17(11-22)18(24-25-20)10-14-4-3-5-16(21)9-14/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);4-8,11,14H,1-3,9-10,12,15H2,(H2,26,27,28);1-10H,11,13H2,(H2,25,26,27);3-9H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyNXPBRGHDENPZOQ-UHFFFAOYSA-N
XLogP23.83
TPSA380.37 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.52
LogP ≤ 523.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile with MolForge

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Related Compounds

6-(3-chloro-4-isocyano-5-methylphenyl)-7-(4-fluorophenyl)-1H-1,8-naphthyridin-4-one;6-(3-chloro-4-isocyano-5-methylphenyl)-7-(5-methylfuran-2-yl)-1H-1,8-naphthyridin-4-one;6-(3-chloro-4-isocyano-5-methylphenyl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(3-chloro-4-isocyano-5-methylphenyl)-7-(3-methylpyrazol-1-yl)-1H-1,8-naphthyridin-4-one;6-(3-chloro-4-isocyano-5-methylphenyl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one;6-(3-chloro-4-isocyano-5-methylphenyl)-7-phenyl-1H-1,8-naphthyridin-4-one
CID 157205823

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile (CID 159914395) is 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile is CN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(C)cc1CNc1n[nH]c(Cc2cccc(Cl)c2)c1C#N.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.N#Cc1c(NCc2ccc(-c3ccccn3)s2)n[nH]c1Cc1cccc(Cl)c1.N#Cc1c(NCc2ccc(N3CCCCC3)nc2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is NXPBRGHDENPZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6.C23H19ClN4O.C22H23ClN6.C21H16ClN5S.C20H19ClN4O/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;23-18-6-4-5-16(11-18)12-20-19(13-24)22(28-27-20)26-15-17-7-8-21(25-14-17)29-9-2-1-3-10-29;22-15-5-3-4-14(10-15)11-19-17(12-23)21(27-26-19)25-13-16-7-8-20(28-16)18-6-1-2-9-24-18;1-13-6-7-19(26-2)15(8-13)12-23-20-17(11-22)18(24-25-20)10-14-4-3-5-16(21)9-14/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);4-8,11,14H,1-3,9-10,12,15H2,(H2,26,27,28);1-10H,11,13H2,(H2,25,26,27);3-9H,10,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 2003.52 g/mol, XLogP of 23.83, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(2-methoxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(5-pyridin-2-ylthiophen-2-yl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159914395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).