1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

C23H22ClN3O3 — CID 991997

IUPAC1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc(OC)c(OC)cc2nc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-4-22(28)27-19(12-18(26-27)14-8-6-5-7-9-14)16-10-15-11-20(29-2)21(30-3)13-17(15)25-23(16)24/h5-11,13,19H,4,12H2,1-3H3/t19-/m1/s1
InChIKeyOQXKKTUJZRZTKD-LJQANCHMSA-N
MW423.90 g/mol
LogP4.99
Rot. Bonds5

About 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 991997) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID991997
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc(OC)c(OC)cc2nc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-4-22(28)27-19(12-18(26-27)14-8-6-5-7-9-14)16-10-15-11-20(29-2)21(30-3)13-17(15)25-23(16)24/h5-11,13,19H,4,12H2,1-3H3/t19-/m1/s1
InChIKeyOQXKKTUJZRZTKD-LJQANCHMSA-N
XLogP4.99
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 47017228
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CID 1415103
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1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 96533971
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
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
[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 42427952
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 991997) is 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc(OC)c(OC)cc2nc1Cl.
What is the InChIKey of 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is OQXKKTUJZRZTKD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-4-22(28)27-19(12-18(26-27)14-8-6-5-7-9-14)16-10-15-11-20(29-2)21(30-3)13-17(15)25-23(16)24/h5-11,13,19H,4,12H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 423.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 991997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).