1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C21H18ClN3O — CID 7824641

IUPAC1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C21H18ClN3O/c1-13-7-6-10-16-11-17(21(22)23-20(13)16)19-12-18(24-25(19)14(2)26)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3/t19-/m1/s1
InChIKeyQVLCRFJXWGJAMZ-LJQANCHMSA-N
MW363.85 g/mol
LogP4.89
Rot. Bonds2

About 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7824641) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7824641
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C21H18ClN3O/c1-13-7-6-10-16-11-17(21(22)23-20(13)16)19-12-18(24-25(19)14(2)26)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3/t19-/m1/s1
InChIKeyQVLCRFJXWGJAMZ-LJQANCHMSA-N
XLogP4.89
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41068476
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
1-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 1418708
1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7121608
4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
4-[(3S)-3-[(2-chloro-8-methylquinolin-3-yl)methyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42224087
[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 4589845
1-[(3S)-3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone;chloroform
CID 139198712
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 86819945

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 7824641) is 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QVLCRFJXWGJAMZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-13-7-6-10-16-11-17(21(22)23-20(13)16)19-12-18(24-25(19)14(2)26)15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 363.85 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7824641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).