5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C9H12F2N2O2 — CID 62891958

IUPAC5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15)
InChIKeyOYFBYMFSYFWNMM-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.17
Rot. Bonds4

About 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 62891958) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID62891958
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15)
InChIKeyOYFBYMFSYFWNMM-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 62891958) is 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is CC(C)Cn1ncc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is OYFBYMFSYFWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15).
What are the key properties of 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62891958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).