5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

C5H4F2N2O2 — CID 19754697

IUPAC5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(F)F
InChIInChI=1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)
InChIKeyIGQNDARULCASRN-UHFFFAOYSA-N
MW162.10 g/mol
LogP1.05
Rot. Bonds2

About 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 19754697) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.10 g/mol. Its IUPAC name is 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID19754697
Molecular FormulaC5H4F2N2O2
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1C(F)F
InChIInChI=1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)
InChIKeyIGQNDARULCASRN-UHFFFAOYSA-N
XLogP1.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 19754697) is 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is IGQNDARULCASRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11).
What are the key properties of 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 162.10 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 19754697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).