2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C13H13FN2O2 — CID 16771504

IUPAC2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyTYGSEAARXZYDNY-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.26
Rot. Bonds3

About 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 16771504) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID16771504
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyTYGSEAARXZYDNY-UHFFFAOYSA-N
XLogP2.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 698388
3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 783981
2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid
CID 793026
5-(1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)pent-4-enoic acid
CID 14576198
Pyrazole-4-acetic acid, 3-methyl-1,5-diphenyl-
CID 619059
(3,5-Dimethyl-1-{4-[(E)-2-(4-trifluoromethyl-phenyl)-vinyl]-benzyl}-1H-pyrazol-4-yl)-acetic acid
CID 58071668
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
2-[1-[3-[(4-Fluorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67606760
Ethyl 2-amino-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 4962597
1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1491355
4,5-dimethyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 14135245

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 16771504) is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is TYGSEAARXZYDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 248.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 16771504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).