[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone

C30H23ClN2O2 — CID 10814531

IUPAC[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone
SMILESCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)C(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O2/c1-20-12-14-23(15-13-20)30(35)28-26(29(34)22-8-4-2-5-9-22)27(21-16-18-24(31)19-17-21)32-33(28)25-10-6-3-7-11-25/h2-19,26,28H,1H3/t26-,28-/m1/s1
InChIKeyLFSBWMKQEONETR-IXCJQBJRSA-N
MW478.98 g/mol
LogP6.62
Rot. Bonds6

About [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone

[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone (PubChem CID 10814531) has the molecular formula C30H23ClN2O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone
PubChem CID10814531
Molecular FormulaC30H23ClN2O2
Molecular Weight478.98 g/mol
Exact Mass478.14
IUPAC Name[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone
SMILESCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)C(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O2/c1-20-12-14-23(15-13-20)30(35)28-26(29(34)22-8-4-2-5-9-22)27(21-16-18-24(31)19-17-21)32-33(28)25-10-6-3-7-11-25/h2-19,26,28H,1H3/t26-,28-/m1/s1
InChIKeyLFSBWMKQEONETR-IXCJQBJRSA-N
XLogP6.62
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylmethylsulfonyl)-2-phenyl-3,4-dihydropyrazol-4-yl]methanone
CID 139221736
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
(3aR,4S,9aS,9bR)-8-benzoyl-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 92980295
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41033162
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
(11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 12005737
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357016

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone?
The IUPAC name of [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone (CID 10814531) is [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone is Cc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccccc3)C(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone?
The InChIKey is LFSBWMKQEONETR-IXCJQBJRSA-N. The full InChI is InChI=1S/C30H23ClN2O2/c1-20-12-14-23(15-13-20)30(35)28-26(29(34)22-8-4-2-5-9-22)27(21-16-18-24(31)19-17-21)32-33(28)25-10-6-3-7-11-25/h2-19,26,28H,1H3/t26-,28-/m1/s1.
What are the key properties of [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone?
[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone has a molecular weight of 478.98 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 10814531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).