4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C20H18ClN2O3- — CID 78429738

IUPAC4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)[O-])C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13-6-8-14(9-7-13)17-12-18(15-4-2-3-5-16(15)21)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1
InChIKeyCTWMOMKBYLJAHK-UHFFFAOYSA-M
MW369.83 g/mol
LogP2.86
Rot. Bonds5

About 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 78429738) has the molecular formula C20H18ClN2O3- and a molecular weight of 369.83 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID78429738
Molecular FormulaC20H18ClN2O3-
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)[O-])C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C20H19ClN2O3/c1-13-6-8-14(9-7-13)17-12-18(15-4-2-3-5-16(15)21)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1
InChIKeyCTWMOMKBYLJAHK-UHFFFAOYSA-M
XLogP2.86
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate 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

5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
1-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030804
1-[(3R)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228457
1-[(3S)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228456
4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6945845
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
4-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145856
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
1-[(3S)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228432
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(diethylamino)ethanone
CID 46029805
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 78429738) is 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])C(c3ccccc3Cl)C2)cc1.
What is the InChIKey of 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is CTWMOMKBYLJAHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClN2O3/c1-13-6-8-14(9-7-13)17-12-18(15-4-2-3-5-16(15)21)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1.
What are the key properties of 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 369.83 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 78429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).