2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one

C20H13Cl2N3O2 — CID 23945639

IUPAC2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)[nH]1
InChIInChI=1S/C20H13Cl2N3O2/c1-11-8-19(26)25(24-11)20(27)14-10-18(12-6-7-15(21)16(22)9-12)23-17-5-3-2-4-13(14)17/h2-10,24H,1H3
InChIKeyJMFDHYVSGSMMHY-UHFFFAOYSA-N
MW398.25 g/mol
LogP4.70
Rot. Bonds2

About 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one

2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 23945639) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one
PubChem CID23945639
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)[nH]1
InChIInChI=1S/C20H13Cl2N3O2/c1-11-8-19(26)25(24-11)20(27)14-10-18(12-6-7-15(21)16(22)9-12)23-17-5-3-2-4-13(14)17/h2-10,24H,1H3
InChIKeyJMFDHYVSGSMMHY-UHFFFAOYSA-N
XLogP4.70
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride
CID 46779248
2-(3,4-dichlorophenyl)-N-(5-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3649172
N-tert-butyl-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 5043299
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)quinoline-4-carboxamide
CID 3285016
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
CID 126189481
N-(2,4-dichlorophenyl)-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 3264826
(4-benzylpiperidin-1-yl)-[2-(3,4-dichlorophenyl)quinolin-4-yl]methanone
CID 4626628
2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3361056
[2-(4-chlorophenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4319372
2-(3,4-dichlorophenyl)-N-prop-2-enylquinoline-4-carboxamide
CID 5209906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one (CID 23945639) is 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)[nH]1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is JMFDHYVSGSMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c1-11-8-19(26)25(24-11)20(27)14-10-18(12-6-7-15(21)16(22)9-12)23-17-5-3-2-4-13(14)17/h2-10,24H,1H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one?
2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 398.25 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23945639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).