3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid

C13H12F2N2O3 — CID 61266470

IUPAC3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-10(12(18)19)11(16-17)8-3-5-9(6-4-8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19)
InChIKeyANWLNILRXNRUAL-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.87
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid

3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid (PubChem CID 61266470) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
PubChem CID61266470
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H12F2N2O3/c1-2-17-7-10(12(18)19)11(16-17)8-3-5-9(6-4-8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19)
InChIKeyANWLNILRXNRUAL-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61264924
1-methyl-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxylic acid
CID 43324425
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
CID 61266693
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid
CID 166273929
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 20848732
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid (CID 61266470) is 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is ANWLNILRXNRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-17-7-10(12(18)19)11(16-17)8-3-5-9(6-4-8)20-13(14)15/h3-7,13H,2H2,1H3,(H,18,19).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid?
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61266470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).