9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H19ClN4O — CID 166269163

IUPAC9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cccc2c1OCCCC2NCc1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H19ClN4O/c20-16-4-1-3-15-17(5-2-10-25-19(15)16)22-12-14-11-18(24-23-14)13-6-8-21-9-7-13/h1,3-4,6-9,11,17,22H,2,5,10,12H2,(H,23,24)
InChIKeyTYCZJVUAQZCOGH-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.13
Rot. Bonds4

About 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 166269163) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID166269163
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cccc2c1OCCCC2NCc1cc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H19ClN4O/c20-16-4-1-3-15-17(5-2-10-25-19(15)16)22-12-14-11-18(24-23-14)13-6-8-21-9-7-13/h1,3-4,6-9,11,17,22H,2,5,10,12H2,(H,23,24)
InChIKeyTYCZJVUAQZCOGH-UHFFFAOYSA-N
XLogP4.13
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine 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 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 166269163) is 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1cccc2c1OCCCC2NCc1cc(-c2ccncc2)n[nH]1.
What is the InChIKey of 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is TYCZJVUAQZCOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c20-16-4-1-3-15-17(5-2-10-25-19(15)16)22-12-14-11-18(24-23-14)13-6-8-21-9-7-13/h1,3-4,6-9,11,17,22H,2,5,10,12H2,(H,23,24).
What are the key properties of 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 354.84 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-[(3-pyridin-4-yl-1H-pyrazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 166269163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).