1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid

C14H14F2N2O3 — CID 67476061

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C14H14F2N2O3/c1-7(9-4-5-10(15)11(16)6-9)18-13(19)12(14(20)21)8(2)17(18)3/h4-7H,1-3H3,(H,20,21)/t7-/m0/s1
InChIKeyRCBPAJKYLIEBLL-ZETCQYMHSA-N
MW296.27 g/mol
LogP2.08
Rot. Bonds3

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (PubChem CID 67476061) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
PubChem CID67476061
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C14H14F2N2O3/c1-7(9-4-5-10(15)11(16)6-9)18-13(19)12(14(20)21)8(2)17(18)3/h4-7H,1-3H3,(H,20,21)/t7-/m0/s1
InChIKeyRCBPAJKYLIEBLL-ZETCQYMHSA-N
XLogP2.08
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (CID 67476061) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)n([C@@H](C)c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The InChIKey is RCBPAJKYLIEBLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-7(9-4-5-10(15)11(16)6-9)18-13(19)12(14(20)21)8(2)17(18)3/h4-7H,1-3H3,(H,20,21)/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 67476061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).