3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

C14H17N3 — CID 135367404

IUPAC3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESCc1ccccc1-c1n[nH]c2c1CCNCC2
InChIInChI=1S/C14H17N3/c1-10-4-2-3-5-11(10)14-12-6-8-15-9-7-13(12)16-17-14/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyNARDYKVJCXJKLY-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.07
Rot. Bonds1

About 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (PubChem CID 135367404) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
PubChem CID135367404
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESCc1ccccc1-c1n[nH]c2c1CCNCC2
InChIInChI=1S/C14H17N3/c1-10-4-2-3-5-11(10)14-12-6-8-15-9-7-13(12)16-17-14/h2-5,15H,6-9H2,1H3,(H,16,17)
InChIKeyNARDYKVJCXJKLY-UHFFFAOYSA-N
XLogP2.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The IUPAC name of 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (CID 135367404) is 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is Cc1ccccc1-c1n[nH]c2c1CCNCC2.
What is the InChIKey of 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The InChIKey is NARDYKVJCXJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-4-2-3-5-11(10)14-12-6-8-15-9-7-13(12)16-17-14/h2-5,15H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine has a molecular weight of 227.31 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 135367404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).