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

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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).