2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

C12H11FN2O3 — CID 26316630

IUPAC2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1CC(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyPRBHPVHDCGHHJT-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.24
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 26316630) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID26316630
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1CC(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyPRBHPVHDCGHHJT-UHFFFAOYSA-N
XLogP1.24
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoate
CID 3236823
4-(2-hydroxyethyl)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2763690
4-(4-Fluoroanilino)-4-oxobutanoic acid
CID 306911
1,2-Dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 604673
Succinamic acid, N-antipyrinyl-
CID 216876
ethyl 2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)acetate
CID 2810669
4-(2-Fluoroanilino)-4-oxobutanoic acid
CID 573893
methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
CID 4962312
Ethyl 1,2,3,6-tetrahydro-3,6-dioxo-2-phenyl-4-pyridazineacetate
CID 235412
4-[2-(4-Anilino-4-oxobutanoyl)hydrazino]-4-oxobutanoic acid
CID 1632387
4-(3-Fluoroanilino)-4-oxobutanoic acid
CID 573894
1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-ol
CID 341367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 26316630) is 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is PRBHPVHDCGHHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-7-10(6-11(16)17)12(18)15(14-7)9-4-2-8(13)3-5-9/h2-5,14H,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 250.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 26316630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).