5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide

C38H28Cl2N8O2 — CID 139225071

IUPAC5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(NC(=O)c3c(-c4ccc(Cl)cc4)nn(-c4ccccc4)c3N)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C38H28Cl2N8O2/c39-25-15-11-23(12-16-25)33-31(35(41)47(45-33)29-7-3-1-4-8-29)37(49)43-27-19-21-28(22-20-27)44-38(50)32-34(24-13-17-26(40)18-14-24)46-48(36(32)42)30-9-5-2-6-10-30/h1-22H,41-42H2,(H,43,49)(H,44,50)
InChIKeyJUANXIVZLJCTNX-UHFFFAOYSA-N
MW699.60 g/mol
LogP8.37
Rot. Bonds8

About 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide

5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 139225071) has the molecular formula C38H28Cl2N8O2 and a molecular weight of 699.60 g/mol. Its IUPAC name is 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID139225071
Molecular FormulaC38H28Cl2N8O2
Molecular Weight699.60 g/mol
Exact Mass698.17
IUPAC Name5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(NC(=O)c3c(-c4ccc(Cl)cc4)nn(-c4ccccc4)c3N)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C38H28Cl2N8O2/c39-25-15-11-23(12-16-25)33-31(35(41)47(45-33)29-7-3-1-4-8-29)37(49)43-27-19-21-28(22-20-27)44-38(50)32-34(24-13-17-26(40)18-14-24)46-48(36(32)42)30-9-5-2-6-10-30/h1-22H,41-42H2,(H,43,49)(H,44,50)
InChIKeyJUANXIVZLJCTNX-UHFFFAOYSA-N
XLogP8.37
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.60
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2,5-diphenyltriazole-4-carboxamide
CID 134912462
5-amino-3-N,1-diphenylpyrazole-3,4-dicarboxamide
CID 163894427
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
3-[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-benzyl-1-methylurea
CID 42685189
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473510
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
CID 15394812
N-(4-acetylphenyl)-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1068310
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
CID 42684862
3-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 26311448
1-[5-amino-1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3-cyclopropylurea
CID 42684964
N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26102988

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide (CID 139225071) is 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)Nc2ccc(NC(=O)c3c(-c4ccc(Cl)cc4)nn(-c4ccccc4)c3N)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is JUANXIVZLJCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2N8O2/c39-25-15-11-23(12-16-25)33-31(35(41)47(45-33)29-7-3-1-4-8-29)37(49)43-27-19-21-28(22-20-27)44-38(50)32-34(24-13-17-26(40)18-14-24)46-48(36(32)42)30-9-5-2-6-10-30/h1-22H,41-42H2,(H,43,49)(H,44,50).
What are the key properties of 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide?
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 699.60 g/mol, XLogP of 8.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 139225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).