(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone

C24H30N2O — CID 151377204

IUPAC(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
SMILESCCCc1c(C(=O)/C=C2\C[C@]3(C)CC[C@H]2C3(C)C)cnn1-c1ccccc1
InChIInChI=1S/C24H30N2O/c1-5-9-21-19(16-25-26(21)18-10-7-6-8-11-18)22(27)14-17-15-24(4)13-12-20(17)23(24,2)3/h6-8,10-11,14,16,20H,5,9,12-13,15H2,1-4H3/b17-14+/t20-,24+/m1/s1
InChIKeyORQPJWUKRABWJD-XTRLOZDISA-N
MW362.52 g/mol
LogP5.78
Rot. Bonds5

About (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone

(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone (PubChem CID 151377204) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone.

Molecular Properties

Compound Name(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
PubChem CID151377204
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
SMILESCCCc1c(C(=O)/C=C2\C[C@]3(C)CC[C@H]2C3(C)C)cnn1-c1ccccc1
InChIInChI=1S/C24H30N2O/c1-5-9-21-19(16-25-26(21)18-10-7-6-8-11-18)22(27)14-17-15-24(4)13-12-20(17)23(24,2)3/h6-8,10-11,14,16,20H,5,9,12-13,15H2,1-4H3/b17-14+/t20-,24+/m1/s1
InChIKeyORQPJWUKRABWJD-XTRLOZDISA-N
XLogP5.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone 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

1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione
CID 67377379
(E)-3-(1-phenyl-5-propylpyrazol-4-yl)but-2-en-1-ol
CID 70328749
(1S,4R)-1,7,7-trimethyl-3-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
CID 91180811
(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768842
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124
1-(3,4-dimethylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361185
1-(2-hydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361204
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
(1R,4S)-1,7,7-trimethyl-3-[2-oxo-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 91052581
1-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-5-propylpyrazole-4-carboxamide
CID 90716009
5-propyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 28606394
N-(1-methyl-3-phenylpyrazol-5-yl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2815260

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone?
The IUPAC name of (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone (CID 151377204) is (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone.
What is the SMILES notation for (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone?
The canonical SMILES for (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone is CCCc1c(C(=O)/C=C2\C[C@]3(C)CC[C@H]2C3(C)C)cnn1-c1ccccc1.
What is the InChIKey of (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone?
The InChIKey is ORQPJWUKRABWJD-XTRLOZDISA-N. The full InChI is InChI=1S/C24H30N2O/c1-5-9-21-19(16-25-26(21)18-10-7-6-8-11-18)22(27)14-17-15-24(4)13-12-20(17)23(24,2)3/h6-8,10-11,14,16,20H,5,9,12-13,15H2,1-4H3/b17-14+/t20-,24+/m1/s1.
What are the key properties of (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone?
(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone has a molecular weight of 362.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone is sourced from PubChem (CID 151377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).