2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid

C13H16F2N2O4 — CID 170886740

IUPAC2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid
SMILESCCOC(=O)Cn1nc(C(F)F)c(CC(=O)O)c1C1CC1
InChIInChI=1S/C13H16F2N2O4/c1-2-21-10(20)6-17-12(7-3-4-7)8(5-9(18)19)11(16-17)13(14)15/h7,13H,2-6H2,1H3,(H,18,19)
InChIKeyDPLMYJLSENGLJY-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.89
Rot. Bonds7

About 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid

2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid (PubChem CID 170886740) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid
PubChem CID170886740
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid
SMILESCCOC(=O)Cn1nc(C(F)F)c(CC(=O)O)c1C1CC1
InChIInChI=1S/C13H16F2N2O4/c1-2-21-10(20)6-17-12(7-3-4-7)8(5-9(18)19)11(16-17)13(14)15/h7,13H,2-6H2,1H3,(H,18,19)
InChIKeyDPLMYJLSENGLJY-UHFFFAOYSA-N
XLogP1.89
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017150
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19524102
ethyl 2-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]acetate
CID 71187256
methyl 2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 19524054
2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
CID 170618786
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
CID 162363975
ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
CID 170618785
ethyl 2-(3-cyclopropylpyrazol-1-yl)acetate
CID 25247560
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19526769
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331669
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(2-ethylpyrazol-3-yl)methyl]acetamide
CID 19294628
ethyl 2-[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120834690

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid (CID 170886740) is 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid is CCOC(=O)Cn1nc(C(F)F)c(CC(=O)O)c1C1CC1.
What is the InChIKey of 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid?
The InChIKey is DPLMYJLSENGLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-2-21-10(20)6-17-12(7-3-4-7)8(5-9(18)19)11(16-17)13(14)15/h7,13H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid?
2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid has a molecular weight of 302.28 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(difluoromethyl)-1-(2-ethoxy-2-oxoethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 170886740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).