N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C21H24N4 — CID 166210944

IUPACN-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESc1ccc(-n2cc(CCNC3CCCNc4ccccc43)cn2)cc1
InChIInChI=1S/C21H24N4/c1-2-7-18(8-3-1)25-16-17(15-24-25)12-14-23-21-11-6-13-22-20-10-5-4-9-19(20)21/h1-5,7-10,15-16,21-23H,6,11-14H2
InChIKeySGZXJNYNVPOKDQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 166210944) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID166210944
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESc1ccc(-n2cc(CCNC3CCCNc4ccccc43)cn2)cc1
InChIInChI=1S/C21H24N4/c1-2-7-18(8-3-1)25-16-17(15-24-25)12-14-23-21-11-6-13-22-20-10-5-4-9-19(20)21/h1-5,7-10,15-16,21-23H,6,11-14H2
InChIKeySGZXJNYNVPOKDQ-UHFFFAOYSA-N
XLogP3.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-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 N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 166210944) is N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is c1ccc(-n2cc(CCNC3CCCNc4ccccc43)cn2)cc1.
What is the InChIKey of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is SGZXJNYNVPOKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-2-7-18(8-3-1)25-16-17(15-24-25)12-14-23-21-11-6-13-22-20-10-5-4-9-19(20)21/h1-5,7-10,15-16,21-23H,6,11-14H2.
What are the key properties of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 332.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 166210944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).