2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine

C17H23N3 — CID 79329897

IUPAC2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cnn(-c2ccccc2)c1)CC
InChIInChI=1S/C17H23N3/c1-3-10-18-12-15(4-2)11-16-13-19-20(14-16)17-8-6-5-7-9-17/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3
InChIKeyURXDYELEXQQISW-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.67
Rot. Bonds7

About 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine

2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 79329897) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
PubChem CID79329897
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cnn(-c2ccccc2)c1)CC
InChIInChI=1S/C17H23N3/c1-3-10-18-12-15(4-2)11-16-13-19-20(14-16)17-8-6-5-7-9-17/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3
InChIKeyURXDYELEXQQISW-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-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

Related Compounds

2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
CID 79330103
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
N-propyl-2-(quinoxalin-2-ylmethylidene)butan-1-amine
CID 79330093
(E)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22631090
2-[(2-fluorophenyl)methylidene]-N-propylbutan-1-amine
CID 79329556
N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815113
2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
(2E)-2-[(2-methylquinolin-6-yl)methylidene]-N-propylbutan-1-amine
CID 105379764
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
N-[4-(1-phenylpyrazol-4-yl)but-3-enyl]acetamide
CID 170489404
1-phenyl-N-[2-(propylamino)ethyl]pyrazole-4-sulfonamide;hydrochloride
CID 120716213

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine (CID 79329897) is 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1cnn(-c2ccccc2)c1)CC.
What is the InChIKey of 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is URXDYELEXQQISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-3-10-18-12-15(4-2)11-16-13-19-20(14-16)17-8-6-5-7-9-17/h5-9,11,13-14,18H,3-4,10,12H2,1-2H3.
What are the key properties of 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine?
2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79329897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).