4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid

C14H14F2N2O3 — CID 166273929

IUPAC4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc(-c2ccc(OC(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C14H14F2N2O3/c1-8(2)18-7-11(12(17-18)13(19)20)9-3-5-10(6-4-9)21-14(15)16/h3-8,14H,1-2H3,(H,19,20)
InChIKeyWBGDJEKPETVYDR-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.43
Rot. Bonds5

About 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid

4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 166273929) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID166273929
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc(-c2ccc(OC(F)F)cc2)c(C(=O)O)n1
InChIInChI=1S/C14H14F2N2O3/c1-8(2)18-7-11(12(17-18)13(19)20)9-3-5-10(6-4-9)21-14(15)16/h3-8,14H,1-2H3,(H,19,20)
InChIKeyWBGDJEKPETVYDR-UHFFFAOYSA-N
XLogP3.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
5-[4-(difluoromethoxy)phenyl]-3-methylpyrazine-2-carboxylic acid
CID 155286933
4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 122567754
3,4-bis[4-(difluoromethoxy)phenyl]-1H-pyrrole
CID 151277815
4-amino-3-chloro-6-[4-(difluoromethoxy)phenyl]-5-methylpyridine-2-carboxylic acid
CID 90409767
4-amino-3,5-dichloro-6-[4-(difluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 90440285
2-[4-(difluoromethoxy)phenyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360741
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid
CID 19625315
3-(4-propan-2-yloxyphenyl)pyrazine-2-carboxylic acid
CID 82483342
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 163209351

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid (CID 166273929) is 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1cc(-c2ccc(OC(F)F)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is WBGDJEKPETVYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-8(2)18-7-11(12(17-18)13(19)20)9-3-5-10(6-4-9)21-14(15)16/h3-8,14H,1-2H3,(H,19,20).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid?
4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 166273929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).