3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

C13H13ClFN3O2 — CID 91640828

IUPAC3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1C(CC(N)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2/c1-6-12(13(20)18-17-6)8(5-11(16)19)7-2-3-10(15)9(14)4-7/h2-4,8H,5H2,1H3,(H2,16,19)(H2,17,18,20)
InChIKeyICYXEDLUGKZINI-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.81
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (PubChem CID 91640828) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
PubChem CID91640828
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1C(CC(N)=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O2/c1-6-12(13(20)18-17-6)8(5-11(16)19)7-2-3-10(15)9(14)4-7/h2-4,8H,5H2,1H3,(H2,16,19)(H2,17,18,20)
InChIKeyICYXEDLUGKZINI-UHFFFAOYSA-N
XLogP1.81
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (CID 91640828) is 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is Cc1[nH][nH]c(=O)c1C(CC(N)=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The InChIKey is ICYXEDLUGKZINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-6-12(13(20)18-17-6)8(5-11(16)19)7-2-3-10(15)9(14)4-7/h2-4,8H,5H2,1H3,(H2,16,19)(H2,17,18,20).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide has a molecular weight of 297.72 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 91640828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).