(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

C28H31N7O — CID 46691936

IUPAC(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C28H31N7O/c36-28(24-20-35(23-12-6-2-7-13-23)31-27(24)22-10-4-1-5-11-22)33-18-16-32(17-19-33)21-26-30-29-25-14-8-3-9-15-34(25)26/h1-2,4-7,10-13,20H,3,8-9,14-19,21H2
InChIKeyFMANJSYIVBQPFX-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.82
Rot. Bonds5

About (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 46691936) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID46691936
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C28H31N7O/c36-28(24-20-35(23-12-6-2-7-13-23)31-27(24)22-10-4-1-5-11-22)33-18-16-32(17-19-33)21-26-30-29-25-14-8-3-9-15-34(25)26/h1-2,4-7,10-13,20H,3,8-9,14-19,21H2
InChIKeyFMANJSYIVBQPFX-UHFFFAOYSA-N
XLogP3.82
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
(1,3-diphenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226122
2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46377856
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42574776
3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 46524653
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
cyclopropyl-[4-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 17430545
2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46534112
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (CID 46691936) is (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FMANJSYIVBQPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c36-28(24-20-35(23-12-6-2-7-13-23)31-27(24)22-10-4-1-5-11-22)33-18-16-32(17-19-33)21-26-30-29-25-14-8-3-9-15-34(25)26/h1-2,4-7,10-13,20H,3,8-9,14-19,21H2.
What are the key properties of (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 481.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46691936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).