1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone

C28H25N3O — CID 52509545

IUPAC1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H25N3O/c1-18-13-15-21(16-14-18)26-17-25(30-31(26)20(3)32)27-19(2)29-24-12-8-7-11-23(24)28(27)22-9-5-4-6-10-22/h4-16,26H,17H2,1-3H3/t26-/m0/s1
InChIKeyQKSRWYFGEMUKTD-SANMLTNESA-N
MW419.53 g/mol
LogP6.22
Rot. Bonds3

About 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 52509545) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID52509545
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H25N3O/c1-18-13-15-21(16-14-18)26-17-25(30-31(26)20(3)32)27-19(2)29-24-12-8-7-11-23(24)28(27)22-9-5-4-6-10-22/h4-16,26H,17H2,1-3H3/t26-/m0/s1
InChIKeyQKSRWYFGEMUKTD-SANMLTNESA-N
XLogP6.22
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

4-[(3S)-5-(2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 52509558
1-[3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 75457420
1-[(3R)-3-(3-bromophenyl)-5-[4-(4-chlorophenyl)-2-methylquinolin-3-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 97309650
4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 85033468
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40916523
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 4220638
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform
CID 139198712

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 52509545) is 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2c(C)nc3ccccc3c2-c2ccccc2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QKSRWYFGEMUKTD-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N3O/c1-18-13-15-21(16-14-18)26-17-25(30-31(26)20(3)32)27-19(2)29-24-12-8-7-11-23(24)28(27)22-9-5-4-6-10-22/h4-16,26H,17H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 52509545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).