N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine

C17H21N3 — CID 105181624

IUPACN-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H21N3/c1-3-5-7-12-16(18-4-2)17-13-14-20(19-17)15-10-8-6-9-11-15/h6,8-11,13-14,16,18H,4,7,12H2,1-2H3
InChIKeyILNYRVOVJZAYMS-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.33
Rot. Bonds6

About N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine

N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine (PubChem CID 105181624) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine
PubChem CID105181624
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC NameN-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H21N3/c1-3-5-7-12-16(18-4-2)17-13-14-20(19-17)15-10-8-6-9-11-15/h6,8-11,13-14,16,18H,4,7,12H2,1-2H3
InChIKeyILNYRVOVJZAYMS-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-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-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine (CID 105181624) is N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine is CC#CCCC(NCC)c1ccn(-c2ccccc2)n1.
What is the InChIKey of N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine?
The InChIKey is ILNYRVOVJZAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-3-5-7-12-16(18-4-2)17-13-14-20(19-17)15-10-8-6-9-11-15/h6,8-11,13-14,16,18H,4,7,12H2,1-2H3.
What are the key properties of N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine?
N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine has a molecular weight of 267.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(1-phenylpyrazol-3-yl)hex-4-yn-1-amine is sourced from PubChem (CID 105181624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).