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

C36H34N8O2 — CID 175497589

IUPACN-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C36H34N8O2/c1-25-7-5-9-29(21-25)39-35(45)33-23-31(27-11-15-37-16-12-27)41-43(33)19-3-4-20-44-34(24-32(42-44)28-13-17-38-18-14-28)36(46)40-30-10-6-8-26(2)22-30/h5-18,21-24H,3-4,19-20H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyLEIHAVJKZZAYCQ-UHFFFAOYSA-N
MW610.72 g/mol
LogP6.81
Rot. Bonds11

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

N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175497589) has the molecular formula C36H34N8O2 and a molecular weight of 610.72 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
PubChem CID175497589
Molecular FormulaC36H34N8O2
Molecular Weight610.72 g/mol
Exact Mass610.28
IUPAC NameN-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
SMILESCc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C36H34N8O2/c1-25-7-5-9-29(21-25)39-35(45)33-23-31(27-11-15-37-16-12-27)41-43(33)19-3-4-20-44-34(24-32(42-44)28-13-17-38-18-14-28)36(46)40-30-10-6-8-26(2)22-30/h5-18,21-24H,3-4,19-20H2,1-2H3,(H,39,45)(H,40,46)
InChIKeyLEIHAVJKZZAYCQ-UHFFFAOYSA-N
XLogP6.81
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-1-[4-[5-[(3-cyanophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497566
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-(2-fluorophenyl)-1-[4-[5-[(2-fluorophenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
CID 175497575
N-(3-methylphenyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087403
1-butyl-5-chloro-3-methyl-N-(3-methylphenyl)pyrazole-4-carboxamide
CID 9038891
1-methyl-N-(3-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27007771
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(3-methylphenyl)butanamide
CID 16884953
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380
1-methyl-3-N,4-N-bis(3-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097602
N-(3-methylphenyl)-3-phenylimidazole-4-carboxamide
CID 27166887
N-(3,5-dimethylphenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052648

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175497589) is N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is Cc1cccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is LEIHAVJKZZAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O2/c1-25-7-5-9-29(21-25)39-35(45)33-23-31(27-11-15-37-16-12-27)41-43(33)19-3-4-20-44-34(24-32(42-44)28-13-17-38-18-14-28)36(46)40-30-10-6-8-26(2)22-30/h5-18,21-24H,3-4,19-20H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-[4-[5-[(3-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175497589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).