6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide

C24H29N5O4 — CID 135129701

IUPAC6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide
SMILESCOCCCCNC(=O)c1ccc(N2C(O)=C(c3ccc(CC#N)cc3OC)CN2C)nc1
InChIInChI=1S/C24H29N5O4/c1-28-16-20(19-8-6-17(10-11-25)14-21(19)33-3)24(31)29(28)22-9-7-18(15-27-22)23(30)26-12-4-5-13-32-2/h6-9,14-15,31H,4-5,10,12-13,16H2,1-3H3,(H,26,30)
InChIKeyZUAGDOCRPIRFEU-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.91
Rot. Bonds10

About 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide

6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide (PubChem CID 135129701) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide
PubChem CID135129701
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide
SMILESCOCCCCNC(=O)c1ccc(N2C(O)=C(c3ccc(CC#N)cc3OC)CN2C)nc1
InChIInChI=1S/C24H29N5O4/c1-28-16-20(19-8-6-17(10-11-25)14-21(19)33-3)24(31)29(28)22-9-7-18(15-27-22)23(30)26-12-4-5-13-32-2/h6-9,14-15,31H,4-5,10,12-13,16H2,1-3H3,(H,26,30)
InChIKeyZUAGDOCRPIRFEU-UHFFFAOYSA-N
XLogP2.91
TPSA110.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.91
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

6-[4-[4-(cyanomethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-N-(5-methoxypentyl)pyridine-3-carboxamide
CID 172744078
6-[4-(4-cyanophenyl)-5-oxo-1H-pyrazol-2-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 172825187
5-(4-methoxybutylcarbamoyl)pyridine-2-carboxylic acid
CID 60769978
4-(cyanomethyl)-N-pentylbenzamide
CID 82178782
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
1-[(2,4-dimethoxyphenyl)methyl]-N-(4-methoxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55724733
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
6-(2-ethylpiperidin-1-yl)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153328
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742685

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide (CID 135129701) is 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide is COCCCCNC(=O)c1ccc(N2C(O)=C(c3ccc(CC#N)cc3OC)CN2C)nc1.
What is the InChIKey of 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide?
The InChIKey is ZUAGDOCRPIRFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-28-16-20(19-8-6-17(10-11-25)14-21(19)33-3)24(31)29(28)22-9-7-18(15-27-22)23(30)26-12-4-5-13-32-2/h6-9,14-15,31H,4-5,10,12-13,16H2,1-3H3,(H,26,30).
What are the key properties of 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide?
6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(cyanomethyl)-2-methoxyphenyl]-5-hydroxy-2-methyl-3H-pyrazol-1-yl]-N-(4-methoxybutyl)pyridine-3-carboxamide is sourced from PubChem (CID 135129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).