(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one

C30H23ClN2O2 — CID 23244348

IUPAC(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESO=C(C[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23ClN2O2/c31-24-16-10-15-23(19-24)26(20-27(34)21-11-4-1-5-12-21)28-29(22-13-6-2-7-14-22)32-33(30(28)35)25-17-8-3-9-18-25/h1-19,26,28H,20H2/t26-,28-/m0/s1
InChIKeyDZRSEZYJFOJSHX-XCZPVHLTSA-N
MW478.98 g/mol
LogP6.76
Rot. Bonds7

About (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one

(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one (PubChem CID 23244348) has the molecular formula C30H23ClN2O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
PubChem CID23244348
Molecular FormulaC30H23ClN2O2
Molecular Weight478.98 g/mol
Exact Mass478.14
IUPAC Name(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESO=C(C[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1)c1ccccc1
InChIInChI=1S/C30H23ClN2O2/c31-24-16-10-15-23(19-24)26(20-27(34)21-11-4-1-5-12-21)28-29(22-13-6-2-7-14-22)32-33(30(28)35)25-17-8-3-9-18-25/h1-19,26,28H,20H2/t26-,28-/m0/s1
InChIKeyDZRSEZYJFOJSHX-XCZPVHLTSA-N
XLogP6.76
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 98155297
2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546183
2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 2737759
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885318
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 66759629
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one (CID 23244348) is (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one is O=C(C[C@@H](c1cccc(Cl)c1)[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one?
The InChIKey is DZRSEZYJFOJSHX-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H23ClN2O2/c31-24-16-10-15-23(19-24)26(20-27(34)21-11-4-1-5-12-21)28-29(22-13-6-2-7-14-22)32-33(30(28)35)25-17-8-3-9-18-25/h1-19,26,28H,20H2/t26-,28-/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one?
(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one has a molecular weight of 478.98 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one is sourced from PubChem (CID 23244348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).