3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid

C9H12F2N2O2 — CID 84683427

IUPAC3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccnn1CC(F)F)C(=O)O
InChIInChI=1S/C9H12F2N2O2/c1-6(9(14)15)4-7-2-3-12-13(7)5-8(10)11/h2-3,6,8H,4-5H2,1H3,(H,14,15)
InChIKeyITBIQCMOYMEAGW-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.41
Rot. Bonds5

About 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid

3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid (PubChem CID 84683427) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid
PubChem CID84683427
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccnn1CC(F)F)C(=O)O
InChIInChI=1S/C9H12F2N2O2/c1-6(9(14)15)4-7-2-3-12-13(7)5-8(10)11/h2-3,6,8H,4-5H2,1H3,(H,14,15)
InChIKeyITBIQCMOYMEAGW-UHFFFAOYSA-N
XLogP1.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid
CID 19621365
3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 83680740
2-(1-methyl-1H-pyrazol-5-yl)propanoic acid hydrochloride
CID 121553601
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
2-(5-cyclopropyl-1H-pyrazol-1-yl)pentanoic acid
CID 137942806
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(1-(2,2-Difluoroethyl)-1H-pyrazol-3-yl)acetic acid
CID 50896706
2-[3-Propan-2-yl-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 66911509

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid (CID 84683427) is 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid is CC(Cc1ccnn1CC(F)F)C(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid?
The InChIKey is ITBIQCMOYMEAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-6(9(14)15)4-7-2-3-12-13(7)5-8(10)11/h2-3,6,8H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid?
3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid has a molecular weight of 218.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).