6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide

C23H25N5O3 — CID 172744078

IUPAC6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide
SMILESCOCCCCCNC(=O)c1ccc(-n2[nH]cc(-c3ccc(CC#N)cc3)c2=O)nc1
InChIInChI=1S/C23H25N5O3/c1-31-14-4-2-3-13-25-22(29)19-9-10-21(26-15-19)28-23(30)20(16-27-28)18-7-5-17(6-8-18)11-12-24/h5-10,15-16,27H,2-4,11,13-14H2,1H3,(H,25,29)
InChIKeyCBMXRXAPQLUMKV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.84
Rot. Bonds10

About 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide

6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide (PubChem CID 172744078) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide
PubChem CID172744078
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide
SMILESCOCCCCCNC(=O)c1ccc(-n2[nH]cc(-c3ccc(CC#N)cc3)c2=O)nc1
InChIInChI=1S/C23H25N5O3/c1-31-14-4-2-3-13-25-22(29)19-9-10-21(26-15-19)28-23(30)20(16-27-28)18-7-5-17(6-8-18)11-12-24/h5-10,15-16,27H,2-4,11,13-14H2,1H3,(H,25,29)
InChIKeyCBMXRXAPQLUMKV-UHFFFAOYSA-N
XLogP2.84
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-[2-(oxan-2-yl)ethyl]pyridine-3-carboxamide
CID 172740380
6-[4-(5-cyano-2-methylcyclohepta-1,4,6-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 135129879
6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 172825187
6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide
CID 135129701
6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 156860293
5-(4-methoxybutylcarbamoyl)pyridine-2-carboxylic acid
CID 60769978
6-[4-(2-methoxy-4-pyridinyl)-3-oxo-1H-pyrazol-2-yl]-N-(piperidin-1-ylmethyl)pyridine-3-carboxamide
CID 135129676
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
6-[4-(4-cyano-2-methylcyclohepta-1,3,5-trien-1-yl)-3-oxo-1H-pyrazol-2-yl]-N-ethylpyridine-3-carboxamide
CID 135129785
6-[4-(2-methoxy-4-pyridinyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methylbutan-2-yl)pyridine-3-carboxamide
CID 123730098
2-(5-hexanoyl-2-pyridinyl)-4-(6-methoxy-3-pyridinyl)-1H-pyrazol-3-one
CID 170013408
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide (CID 172744078) is 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide is COCCCCCNC(=O)c1ccc(-n2[nH]cc(-c3ccc(CC#N)cc3)c2=O)nc1.
What is the InChIKey of 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide?
The InChIKey is CBMXRXAPQLUMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-14-4-2-3-13-25-22(29)19-9-10-21(26-15-19)28-23(30)20(16-27-28)18-7-5-17(6-8-18)11-12-24/h5-10,15-16,27H,2-4,11,13-14H2,1H3,(H,25,29).
What are the key properties of 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide?
6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide is sourced from PubChem (CID 172744078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).