4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

C33H26ClN3O3 — CID 136911636

IUPAC4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCO[C@H](C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O3/c1-40-31(23-12-6-3-7-13-23)33(39)37-28(21-10-4-2-5-11-21)20-27(36-37)30-29(22-16-18-24(34)19-17-22)25-14-8-9-15-26(25)35-32(30)38/h2-19,28,31H,20H2,1H3,(H,35,38)/t28-,31+/m1/s1
InChIKeyIUUKBCRWQNXDIA-MVSFAKPFSA-N
MW548.04 g/mol
LogP6.91
Rot. Bonds6

About 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 136911636) has the molecular formula C33H26ClN3O3 and a molecular weight of 548.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
PubChem CID136911636
Molecular FormulaC33H26ClN3O3
Molecular Weight548.04 g/mol
Exact Mass547.17
IUPAC Name4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCO[C@H](C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O3/c1-40-31(23-12-6-3-7-13-23)33(39)37-28(21-10-4-2-5-11-21)20-27(36-37)30-29(22-16-18-24(34)19-17-22)25-14-8-9-15-26(25)35-32(30)38/h2-19,28,31H,20H2,1H3,(H,35,38)/t28-,31+/m1/s1
InChIKeyIUUKBCRWQNXDIA-MVSFAKPFSA-N
XLogP6.91
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 136911636) is 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is CO[C@H](C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The InChIKey is IUUKBCRWQNXDIA-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H26ClN3O3/c1-40-31(23-12-6-3-7-13-23)33(39)37-28(21-10-4-2-5-11-21)20-27(36-37)30-29(22-16-18-24(34)19-17-22)25-14-8-9-15-26(25)35-32(30)38/h2-19,28,31H,20H2,1H3,(H,35,38)/t28-,31+/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 548.04 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136911636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).