N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

C36H28N10O2 — CID 175497566

IUPACN-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C36H28N10O2/c37-23-25-5-3-7-29(19-25)41-35(47)33-21-31(27-9-13-39-14-10-27)43-45(33)17-1-2-18-46-34(22-32(44-46)28-11-15-40-16-12-28)36(48)42-30-8-4-6-26(20-30)24-38/h3-16,19-22H,1-2,17-18H2,(H,41,47)(H,42,48)
InChIKeyODAPLEUCRSJBHB-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.93
Rot. Bonds11

About N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide

N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175497566) has the molecular formula C36H28N10O2 and a molecular weight of 632.69 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID175497566
Molecular FormulaC36H28N10O2
Molecular Weight632.69 g/mol
Exact Mass632.24
IUPAC NameN-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C36H28N10O2/c37-23-25-5-3-7-29(19-25)41-35(47)33-21-31(27-9-13-39-14-10-27)43-45(33)17-1-2-18-46-34(22-32(44-46)28-11-15-40-16-12-28)36(48)42-30-8-4-6-26(20-30)24-38/h3-16,19-22H,1-2,17-18H2,(H,41,47)(H,42,48)
InChIKeyODAPLEUCRSJBHB-UHFFFAOYSA-N
XLogP5.93
TPSA167.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497589
N-(3-nitrophenyl)-1-[4-[5-[(3-nitrophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497568
N-(4-chlorophenyl)-1-[4-[5-[(4-chlorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497561
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
3-cyano-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzamide
CID 58970133
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
N-(3-cyanophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63768672
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
N-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
N-(3-cyanophenyl)-6-phenylpyridazine-3-carboxamide
CID 113200693
1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid
CID 121210878

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175497566) is N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is N#Cc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is ODAPLEUCRSJBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N10O2/c37-23-25-5-3-7-29(19-25)41-35(47)33-21-31(27-9-13-39-14-10-27)43-45(33)17-1-2-18-46-34(22-32(44-46)28-11-15-40-16-12-28)36(48)42-30-8-4-6-26(20-30)24-38/h3-16,19-22H,1-2,17-18H2,(H,41,47)(H,42,48).
What are the key properties of N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 632.69 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175497566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).