5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide

C118H101Cl6FN24O8 — CID 157496188

IUPAC5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.NC(=O)c1c(/N=C/c2cc(F)cc3c2OCOC3)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O.C20H16ClFN4O3.4C19H17ClN4O/c23-17-10-8-14(9-11-17)12-19-20(21(24)28)22(27-26-19)25-13-16-6-3-5-15-4-1-2-7-18(15)16;21-14-3-1-2-11(4-14)5-16-17(19(23)27)20(26-25-16)24-8-12-6-15(22)7-13-9-28-10-29-18(12)13;4*1-12-2-4-14(5-3-12)11-22-19-17(18(21)25)16(23-24-19)10-13-6-8-15(20)9-7-13/h1-11,13H,12H2,(H2,24,28)(H,26,27);1-4,6-8H,5,9-10H2,(H2,23,27)(H,25,26);4*2-9,11H,10H2,1H3,(H2,21,25)(H,23,24)/b25-13+;24-8+;4*22-11+
InChIKeyBXVZXMHPEUJZBB-UMJWYMNQSA-N
MW2214.98 g/mol
LogP23.41
Rot. Bonds30

About 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide (PubChem CID 157496188) has the molecular formula C118H101Cl6FN24O8 and a molecular weight of 2214.98 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide
PubChem CID157496188
Molecular FormulaC118H101Cl6FN24O8
Molecular Weight2214.98 g/mol
Exact Mass2210.63
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.NC(=O)c1c(/N=C/c2cc(F)cc3c2OCOC3)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O.C20H16ClFN4O3.4C19H17ClN4O/c23-17-10-8-14(9-11-17)12-19-20(21(24)28)22(27-26-19)25-13-16-6-3-5-15-4-1-2-7-18(15)16;21-14-3-1-2-11(4-14)5-16-17(19(23)27)20(26-25-16)24-8-12-6-15(22)7-13-9-28-10-29-18(12)13;4*1-12-2-4-14(5-3-12)11-22-19-17(18(21)25)16(23-24-19)10-13-6-8-15(20)9-7-13/h1-11,13H,12H2,(H2,24,28)(H,26,27);1-4,6-8H,5,9-10H2,(H2,23,27)(H,25,26);4*2-9,11H,10H2,1H3,(H2,21,25)(H,23,24)/b25-13+;24-8+;4*22-11+
InChIKeyBXVZXMHPEUJZBB-UMJWYMNQSA-N
XLogP23.41
TPSA523.24 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.98
LogP ≤ 523.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

[2-[[4-carbamoyl-5-[(3-chlorophenyl)methyl]-1H-pyrazol-3-yl]iminomethyl]phenyl]methyl acetate;5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 157948959
5-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide;tris(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide
CID 160524547
3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2,5-dihydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 160910500
5-[(4-chlorophenyl)methyl]-3-[(3-ethylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(3-methoxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 161477540
3-(benzylideneamino)-5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(3-chlorophenyl)methyl]-3-[(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[(2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide;5-[(4-chlorophenyl)methyl]-3-[[2-(2-oxopropoxy)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 161554516

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide (CID 157496188) is 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide is Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccc(Cl)cc3)c2C(N)=O)cc1.NC(=O)c1c(/N=C/c2cc(F)cc3c2OCOC3)n[nH]c1Cc1cccc(Cl)c1.NC(=O)c1c(/N=C/c2cccc3ccccc23)n[nH]c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
The InChIKey is BXVZXMHPEUJZBB-UMJWYMNQSA-N. The full InChI is InChI=1S/C22H17ClN4O.C20H16ClFN4O3.4C19H17ClN4O/c23-17-10-8-14(9-11-17)12-19-20(21(24)28)22(27-26-19)25-13-16-6-3-5-15-4-1-2-7-18(15)16;21-14-3-1-2-11(4-14)5-16-17(19(23)27)20(26-25-16)24-8-12-6-15(22)7-13-9-28-10-29-18(12)13;4*1-12-2-4-14(5-3-12)11-22-19-17(18(21)25)16(23-24-19)10-13-6-8-15(20)9-7-13/h1-11,13H,12H2,(H2,24,28)(H,26,27);1-4,6-8H,5,9-10H2,(H2,23,27)(H,25,26);4*2-9,11H,10H2,1H3,(H2,21,25)(H,23,24)/b25-13+;24-8+;4*22-11+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide has a molecular weight of 2214.98 g/mol, XLogP of 23.41, 30 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylideneamino]-1H-pyrazole-4-carboxamide;tetrakis(5-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide);5-[(4-chlorophenyl)methyl]-3-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 157496188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).