(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C32H22BrClFN3O — CID 98310459

IUPAC(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)c2ccccc2Br)[C@H](c2ccccc2F)C1
InChIInChI=1S/C32H22BrClFN3O/c1-19-30(31(20-9-3-2-4-10-20)24-17-21(34)15-16-27(24)36-19)28-18-29(23-12-6-8-14-26(23)35)38(37-28)32(39)22-11-5-7-13-25(22)33/h2-17,29H,18H2,1H3/t29-/m0/s1
InChIKeyOVQRQFCWQKDLKT-LJAQVGFWSA-N
MW598.90 g/mol
LogP8.76
Rot. Bonds4

About (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 98310459) has the molecular formula C32H22BrClFN3O and a molecular weight of 598.90 g/mol. Its IUPAC name is (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID98310459
Molecular FormulaC32H22BrClFN3O
Molecular Weight598.90 g/mol
Exact Mass597.06
IUPAC Name(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)c2ccccc2Br)[C@H](c2ccccc2F)C1
InChIInChI=1S/C32H22BrClFN3O/c1-19-30(31(20-9-3-2-4-10-20)24-17-21(34)15-16-27(24)36-19)28-18-29(23-12-6-8-14-26(23)35)38(37-28)32(39)22-11-5-7-13-25(22)33/h2-17,29H,18H2,1H3/t29-/m0/s1
InChIKeyOVQRQFCWQKDLKT-LJAQVGFWSA-N
XLogP8.76
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.90
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129492
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
[5-(6-bromo-2-methyl-4-phenylquinolin-3-yl)-3-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 4220638
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
6-bromo-3-[(3S)-2-(2-bromobenzoyl)-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136690081
[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 3610997
1-[(3S)-3-(4-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52509545
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
6-chloro-3-[(3R)-3-(2-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136718230

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 98310459) is (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN(C(=O)c2ccccc2Br)[C@H](c2ccccc2F)C1.
What is the InChIKey of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OVQRQFCWQKDLKT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H22BrClFN3O/c1-19-30(31(20-9-3-2-4-10-20)24-17-21(34)15-16-27(24)36-19)28-18-29(23-12-6-8-14-26(23)35)38(37-28)32(39)22-11-5-7-13-25(22)33/h2-17,29H,18H2,1H3/t29-/m0/s1.
What are the key properties of (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 598.90 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 98310459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).