3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile

C95H88Cl6F2N22O4 — CID 161308703

IUPAC3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCC(=O)N1CCN(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1C.Cc1c(F)cc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.N#Cc1c(NCc2c(O)cccc2Cl)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O.C19H15ClF2N4.C19H17ClN4O.C18H14Cl2N4O.C18H21ClN6O/c1-13-14(2)20(27-3)8-7-16(13)12-24-21-18(11-23)19(25-26-21)10-15-5-4-6-17(22)9-15;1-11-16(21)6-13(7-17(11)22)10-24-19-15(9-23)18(25-26-19)8-12-3-2-4-14(20)5-12;1-12-5-6-14(18(25)7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;19-12-4-1-3-11(7-12)8-16-13(9-21)18(24-23-16)22-10-14-15(20)5-2-6-17(14)25;1-13(26)25-7-5-24(6-8-25)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14/h4-9H,10,12H2,1-3H3,(H2,24,25,26);2-7H,8,10H2,1H3,(H2,24,25,26);2-8,25H,9,11H2,1H3,(H2,22,23,24);1-7,25H,8,10H2,(H2,22,23,24);2-4,9H,5-8,10,12H2,1H3,(H2,21,22,23)
InChIKeyVIPGWFBFGVHGIL-UHFFFAOYSA-N
MW1852.61 g/mol
LogP20.19
Rot. Bonds26

About 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile

3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 161308703) has the molecular formula C95H88Cl6F2N22O4 and a molecular weight of 1852.61 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID161308703
Molecular FormulaC95H88Cl6F2N22O4
Molecular Weight1852.61 g/mol
Exact Mass1848.55
IUPAC Name3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCC(=O)N1CCN(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1C.Cc1c(F)cc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.N#Cc1c(NCc2c(O)cccc2Cl)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O.C19H15ClF2N4.C19H17ClN4O.C18H14Cl2N4O.C18H21ClN6O/c1-13-14(2)20(27-3)8-7-16(13)12-24-21-18(11-23)19(25-26-21)10-15-5-4-6-17(22)9-15;1-11-16(21)6-13(7-17(11)22)10-24-19-15(9-23)18(25-26-19)8-12-3-2-4-14(20)5-12;1-12-5-6-14(18(25)7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;19-12-4-1-3-11(7-12)8-16-13(9-21)18(24-23-16)22-10-14-15(20)5-2-6-17(14)25;1-13(26)25-7-5-24(6-8-25)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14/h4-9H,10,12H2,1-3H3,(H2,24,25,26);2-7H,8,10H2,1H3,(H2,24,25,26);2-8,25H,9,11H2,1H3,(H2,22,23,24);1-7,25H,8,10H2,(H2,22,23,24);2-4,9H,5-8,10,12H2,1H3,(H2,21,22,23)
InChIKeyVIPGWFBFGVHGIL-UHFFFAOYSA-N
XLogP20.19
TPSA395.74 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.61
LogP ≤ 520.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile (CID 161308703) is 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile is CC(=O)N1CCN(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1C.Cc1c(F)cc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(O)c1.N#Cc1c(NCc2c(O)cccc2Cl)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is VIPGWFBFGVHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O.C19H15ClF2N4.C19H17ClN4O.C18H14Cl2N4O.C18H21ClN6O/c1-13-14(2)20(27-3)8-7-16(13)12-24-21-18(11-23)19(25-26-21)10-15-5-4-6-17(22)9-15;1-11-16(21)6-13(7-17(11)22)10-24-19-15(9-23)18(25-26-19)8-12-3-2-4-14(20)5-12;1-12-5-6-14(18(25)7-12)11-22-19-16(10-21)17(23-24-19)9-13-3-2-4-15(20)8-13;19-12-4-1-3-11(7-12)8-16-13(9-21)18(24-23-16)22-10-14-15(20)5-2-6-17(14)25;1-13(26)25-7-5-24(6-8-25)12-21-18-16(11-20)17(22-23-18)10-14-3-2-4-15(19)9-14/h4-9H,10,12H2,1-3H3,(H2,24,25,26);2-7H,8,10H2,1H3,(H2,24,25,26);2-8,25H,9,11H2,1H3,(H2,22,23,24);1-7,25H,8,10H2,(H2,22,23,24);2-4,9H,5-8,10,12H2,1H3,(H2,21,22,23).
What are the key properties of 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile?
3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 1852.61 g/mol, XLogP of 20.19, 26 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylpiperazin-1-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3,5-difluoro-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-methoxy-2,3-dimethylphenyl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 161308703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).