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

C37H27ClN4O2 — CID 98155297

IUPAC(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESO=C1[C@@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C37H27ClN4O2/c38-28-23-21-25(22-24-28)31(32-34(26-13-5-1-6-14-26)39-41(36(32)43)29-17-9-3-10-18-29)33-35(27-15-7-2-8-16-27)40-42(37(33)44)30-19-11-4-12-20-30/h1-24,31-33H/t31?,32-,33+
InChIKeyBLXDHYHPSODNRV-DNLKRGSKSA-N
MW595.10 g/mol
LogP7.56
Rot. Bonds7

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

(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one (PubChem CID 98155297) has the molecular formula C37H27ClN4O2 and a molecular weight of 595.10 g/mol. Its IUPAC name is (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
PubChem CID98155297
Molecular FormulaC37H27ClN4O2
Molecular Weight595.10 g/mol
Exact Mass594.18
IUPAC Name(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
SMILESO=C1[C@@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C37H27ClN4O2/c38-28-23-21-25(22-24-28)31(32-34(26-13-5-1-6-14-26)39-41(36(32)43)29-17-9-3-10-18-29)33-35(27-15-7-2-8-16-27)40-42(37(33)44)30-19-11-4-12-20-30/h1-24,31-33H/t31?,32-,33+
InChIKeyBLXDHYHPSODNRV-DNLKRGSKSA-N
XLogP7.56
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546183
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 3443975
(4S)-4-[(1R)-1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244348
5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 139839339
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 174965586
(4R)-4-[(4-chlorophenyl)methyliminomethyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 11921188
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
3,5,7-triphenyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 12658911
(4aR,8aS)-2,4-diphenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 101497153
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 5128089
(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one (CID 98155297) is (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one is O=C1[C@@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one?
The InChIKey is BLXDHYHPSODNRV-DNLKRGSKSA-N. The full InChI is InChI=1S/C37H27ClN4O2/c38-28-23-21-25(22-24-28)31(32-34(26-13-5-1-6-14-26)39-41(36(32)43)29-17-9-3-10-18-29)33-35(27-15-7-2-8-16-27)40-42(37(33)44)30-19-11-4-12-20-30/h1-24,31-33H/t31?,32-,33+.
What are the key properties of (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one?
(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one has a molecular weight of 595.10 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).