1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530109) has the molecular formula C25H22ClF3N10O3 and a molecular weight of 602.97 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name	1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID	59530109
Molecular Formula	C25H22ClF3N10O3
Molecular Weight	602.97 g/mol
Exact Mass	602.15
IUPAC Name	1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILES	CCOCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChI	InChI=1S/C25H22ClF3N10O3/c1-3-42-8-7-32-22(40)17-10-15(12-30)9-14(2)20(17)33-23(41)19-11-16(13-38-36-24(34-37-38)25(27,28)29)35-39(19)21-18(26)5-4-6-31-21/h4-6,9-11H,3,7-8,13H2,1-2H3,(H,32,40)(H,33,41)
InChIKey	VFLBFNHBHVAMRH-UHFFFAOYSA-N
XLogP	3.17
TPSA	165.53 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.97
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59530109) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CCOCCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is VFLBFNHBHVAMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N10O3/c1-3-42-8-7-32-22(40)17-10-15(12-30)9-14(2)20(17)33-23(41)19-11-16(13-38-36-24(34-37-38)25(27,28)29)35-39(19)21-18(26)5-4-6-31-21/h4-6,9-11H,3,7-8,13H2,1-2H3,(H,32,40)(H,33,41).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 602.97 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2-ethoxyethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).