[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

C27H21ClFN3O2 — CID 99796176

IUPAC[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
SMILESCCOc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12
InChIInChI=1S/C27H21ClFN3O2/c1-2-34-24-14-8-11-18-15-20(26(28)30-25(18)24)23-16-22(17-9-4-3-5-10-17)31-32(23)27(33)19-12-6-7-13-21(19)29/h3-15,23H,2,16H2,1H3/t23-/m0/s1
InChIKeyWAOHAOOQEQQJLL-QHCPKHFHSA-N
MW473.94 g/mol
LogP6.42
Rot. Bonds5

About [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone

[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (PubChem CID 99796176) has the molecular formula C27H21ClFN3O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
PubChem CID99796176
Molecular FormulaC27H21ClFN3O2
Molecular Weight473.94 g/mol
Exact Mass473.13
IUPAC Name[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
SMILESCCOc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12
InChIInChI=1S/C27H21ClFN3O2/c1-2-34-24-14-8-11-18-15-20(26(28)30-25(18)24)23-16-22(17-9-4-3-5-10-17)31-32(23)27(33)19-12-6-7-13-21(19)29/h3-15,23H,2,16H2,1H3/t23-/m0/s1
InChIKeyWAOHAOOQEQQJLL-QHCPKHFHSA-N
XLogP6.42
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
5-[(3S)-5-(3-bromophenyl)-3-(2-chloro-8-ethoxyquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99801594
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 86819945
[(3S)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 40818636
[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 3610997
1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 99796426
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-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
4-[(3S)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99797619
[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 99797634
1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 991997

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone (CID 99796176) is [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is CCOc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12.
What is the InChIKey of [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
The InChIKey is WAOHAOOQEQQJLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21ClFN3O2/c1-2-34-24-14-8-11-18-15-20(26(28)30-25(18)24)23-16-22(17-9-4-3-5-10-17)31-32(23)27(33)19-12-6-7-13-21(19)29/h3-15,23H,2,16H2,1H3/t23-/m0/s1.
What are the key properties of [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone?
[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone has a molecular weight of 473.94 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 99796176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).