6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide

C27H32N6O3 — CID 135129958

IUPAC6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide
SMILESCOCCN(C(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3C)c2=O)nc1)C1CCCN(C)CC1
InChIInChI=1S/C27H32N6O3/c1-19-15-20(16-28)6-8-23(19)24-18-30-33(27(24)35)25-9-7-21(17-29-25)26(34)32(13-14-36-3)22-5-4-11-31(2)12-10-22/h6-9,15,17-18,22,30H,4-5,10-14H2,1-3H3
InChIKeyWJDPZQOEPFUZCU-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.98
Rot. Bonds7

About 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide

6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide (PubChem CID 135129958) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide
PubChem CID135129958
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide
SMILESCOCCN(C(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3C)c2=O)nc1)C1CCCN(C)CC1
InChIInChI=1S/C27H32N6O3/c1-19-15-20(16-28)6-8-23(19)24-18-30-33(27(24)35)25-9-7-21(17-29-25)26(34)32(13-14-36-3)22-5-4-11-31(2)12-10-22/h6-9,15,17-18,22,30H,4-5,10-14H2,1-3H3
InChIKeyWJDPZQOEPFUZCU-UHFFFAOYSA-N
XLogP2.98
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide (CID 135129958) is 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide is COCCN(C(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3C)c2=O)nc1)C1CCCN(C)CC1.
What is the InChIKey of 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide?
The InChIKey is WJDPZQOEPFUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19-15-20(16-28)6-8-23(19)24-18-30-33(27(24)35)25-9-7-21(17-29-25)26(34)32(13-14-36-3)22-5-4-11-31(2)12-10-22/h6-9,15,17-18,22,30H,4-5,10-14H2,1-3H3.
What are the key properties of 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide?
6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-N-(2-methoxyethyl)-N-(1-methylazepan-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 135129958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).