1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone

C13H12N6O — CID 174281602

IUPAC1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(-c3nn[nH]n3)cc2)c1
InChIInChI=1S/C13H12N6O/c1-9(20)12-6-14-19(8-12)7-10-2-4-11(5-3-10)13-15-17-18-16-13/h2-6,8H,7H2,1H3,(H,15,16,17,18)
InChIKeyDQJAZLSWWPMETD-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.31
Rot. Bonds4

About 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone

1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone (PubChem CID 174281602) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
PubChem CID174281602
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(-c3nn[nH]n3)cc2)c1
InChIInChI=1S/C13H12N6O/c1-9(20)12-6-14-19(8-12)7-10-2-4-11(5-3-10)13-15-17-18-16-13/h2-6,8H,7H2,1H3,(H,15,16,17,18)
InChIKeyDQJAZLSWWPMETD-UHFFFAOYSA-N
XLogP1.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone (CID 174281602) is 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2ccc(-c3nn[nH]n3)cc2)c1.
What is the InChIKey of 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The InChIKey is DQJAZLSWWPMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-9(20)12-6-14-19(8-12)7-10-2-4-11(5-3-10)13-15-17-18-16-13/h2-6,8H,7H2,1H3,(H,15,16,17,18).
What are the key properties of 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone has a molecular weight of 268.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 174281602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).