[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone

C23H18BrClN2O — CID 97072160

IUPAC[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
SMILESCc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(Br)c3)C2)c1
InChIInChI=1S/C23H18BrClN2O/c1-15-6-4-7-16(12-15)21-14-22(17-8-5-9-18(24)13-17)27(26-21)23(28)19-10-2-3-11-20(19)25/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyZQNIAQSALLLWFT-QFIPXVFZSA-N
MW453.77 g/mol
LogP6.40
Rot. Bonds3

About [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone

[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone (PubChem CID 97072160) has the molecular formula C23H18BrClN2O and a molecular weight of 453.77 g/mol. Its IUPAC name is [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
PubChem CID97072160
Molecular FormulaC23H18BrClN2O
Molecular Weight453.77 g/mol
Exact Mass452.03
IUPAC Name[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
SMILESCc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(Br)c3)C2)c1
InChIInChI=1S/C23H18BrClN2O/c1-15-6-4-7-16(12-15)21-14-22(17-8-5-9-18(24)13-17)27(26-21)23(28)19-10-2-3-11-20(19)25/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyZQNIAQSALLLWFT-QFIPXVFZSA-N
XLogP6.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.77
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7454978
(2-chlorophenyl)-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3284782
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094721
(3-bromophenyl)-[5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 119053300
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 136790920
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
[5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 75454349
1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
CID 97099478
(2-chlorophenyl)-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 72716842

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone (CID 97072160) is [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone is Cc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(Br)c3)C2)c1.
What is the InChIKey of [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone?
The InChIKey is ZQNIAQSALLLWFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18BrClN2O/c1-15-6-4-7-16(12-15)21-14-22(17-8-5-9-18(24)13-17)27(26-21)23(28)19-10-2-3-11-20(19)25/h2-13,22H,14H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone?
[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone has a molecular weight of 453.77 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 97072160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).