2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid

C25H22N6O3 — CID 54193978

IUPAC2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1C#N
InChIInChI=1S/C25H22N6O3/c1-2-3-6-20-12-18(25(33)34)13-23(32)31(20)15-17-10-9-16(11-19(17)14-26)21-7-4-5-8-22(21)24-27-29-30-28-24/h4-5,7-13H,2-3,6,15H2,1H3,(H,33,34)(H,27,28,29,30)
InChIKeyPKMBVHJXBGBXEB-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.66
Rot. Bonds8

About 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid

2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid (PubChem CID 54193978) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid
PubChem CID54193978
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid
SMILESCCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1C#N
InChIInChI=1S/C25H22N6O3/c1-2-3-6-20-12-18(25(33)34)13-23(32)31(20)15-17-10-9-16(11-19(17)14-26)21-7-4-5-8-22(21)24-27-29-30-28-24/h4-5,7-13H,2-3,6,15H2,1H3,(H,33,34)(H,27,28,29,30)
InChIKeyPKMBVHJXBGBXEB-UHFFFAOYSA-N
XLogP3.66
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-butyl-1-[[2-methoxy-4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-6-oxopyridine-4-carboxylate
CID 23355245
2-[6-butyl-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyridinyl]acetonitrile
CID 139612619
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
3-butyl-6-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
CID 67846397
3-(aminomethyl)-6-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
CID 19012384
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
[2-butyl-6-oxo-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-4-pyridinyl] hydrogen carbonate;hydrochloride
CID 67704814
3-benzyl-6-propyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
CID 67846425
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-[2-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 67870902
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
1-benzyl-4-butyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 10183375

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The IUPAC name of 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid (CID 54193978) is 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The canonical SMILES for 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid is CCCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1C#N.
What is the InChIKey of 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
The InChIKey is PKMBVHJXBGBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-3-6-20-12-18(25(33)34)13-23(32)31(20)15-17-10-9-16(11-19(17)14-26)21-7-4-5-8-22(21)24-27-29-30-28-24/h4-5,7-13H,2-3,6,15H2,1H3,(H,33,34)(H,27,28,29,30).
What are the key properties of 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid?
2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[2-cyano-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 54193978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).