(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

C22H17ClN2O2 — CID 136790920

IUPAC(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccccc1Cl)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H17ClN2O2/c23-18-12-6-4-10-16(18)22(27)25-20(15-8-2-1-3-9-15)14-19(24-25)17-11-5-7-13-21(17)26/h1-13,20,26H,14H2/t20-/m0/s1
InChIKeyYMOLQCOCGKRKKP-FQEVSTJZSA-N
MW376.84 g/mol
LogP5.04
Rot. Bonds3

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

(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 136790920) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID136790920
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccccc1Cl)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H17ClN2O2/c23-18-12-6-4-10-16(18)22(27)25-20(15-8-2-1-3-9-15)14-19(24-25)17-11-5-7-13-21(17)26/h1-13,20,26H,14H2/t20-/m0/s1
InChIKeyYMOLQCOCGKRKKP-FQEVSTJZSA-N
XLogP5.04
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7454978
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
1-[5-(2,3-dichlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 91182866
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135895421
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094721
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
(2-chlorophenyl)-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 75457376
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822558
[(3R)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822559
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 136790920) is (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccccc1Cl)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1.
What is the InChIKey of (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is YMOLQCOCGKRKKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c23-18-12-6-4-10-16(18)22(27)25-20(15-8-2-1-3-9-15)14-19(24-25)17-11-5-7-13-21(17)26/h1-13,20,26H,14H2/t20-/m0/s1.
What are the key properties of (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone?
(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 376.84 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 136790920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).