2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid

C7H6F4N2O2 — CID 1229844

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)
InChIKeyTXIOULNLSCTYNR-UHFFFAOYSA-N
MW226.13 g/mol
LogP1.84
Rot. Bonds4

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 1229844) has the molecular formula C7H6F4N2O2 and a molecular weight of 226.13 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID1229844
Molecular FormulaC7H6F4N2O2
Molecular Weight226.13 g/mol
Exact Mass226.04
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)
InChIKeyTXIOULNLSCTYNR-UHFFFAOYSA-N
XLogP1.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
CID 572875
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 2060883
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 1268293
3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 3131824
1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester
CID 667902
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
CID 1876853
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 6485414
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 7017068
5-(Trifluoromethyl)-1H-pyrazole-1-acetic acid
CID 11127131

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid (CID 1229844) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is TXIOULNLSCTYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 226.13 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 1229844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).