3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine

C11H13N3 — CID 130443322

IUPAC3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine
SMILESCc1cnn(CC2=CN=CC=CC2)c1
InChIInChI=1S/C11H13N3/c1-10-6-13-14(8-10)9-11-4-2-3-5-12-7-11/h2-3,5-8H,4,9H2,1H3
InChIKeyGXYIVBYNAOHNOK-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.11
Rot. Bonds2

About 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine

3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine (PubChem CID 130443322) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine.

Molecular Properties

Compound Name3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine
PubChem CID130443322
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine
SMILESCc1cnn(CC2=CN=CC=CC2)c1
InChIInChI=1S/C11H13N3/c1-10-6-13-14(8-10)9-11-4-2-3-5-12-7-11/h2-3,5-8H,4,9H2,1H3
InChIKeyGXYIVBYNAOHNOK-UHFFFAOYSA-N
XLogP2.11
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine 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 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine?
The IUPAC name of 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine (CID 130443322) is 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine.
What is the SMILES notation for 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine?
The canonical SMILES for 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine is Cc1cnn(CC2=CN=CC=CC2)c1.
What is the InChIKey of 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine?
The InChIKey is GXYIVBYNAOHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-10-6-13-14(8-10)9-11-4-2-3-5-12-7-11/h2-3,5-8H,4,9H2,1H3.
What are the key properties of 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine?
3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine has a molecular weight of 187.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpyrazol-1-yl)methyl]-4H-azepine is sourced from PubChem (CID 130443322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).