4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid

C13H13FN2O2 — CID 66007874

IUPAC4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCc1nn(C)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H13FN2O2/c1-3-12-10(7-16(2)15-12)8-4-5-9(13(17)18)11(14)6-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyMUCAYMLEBIXTCK-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.49
Rot. Bonds3

About 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid

4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid (PubChem CID 66007874) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
PubChem CID66007874
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
SMILESCCc1nn(C)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H13FN2O2/c1-3-12-10(7-16(2)15-12)8-4-5-9(13(17)18)11(14)6-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyMUCAYMLEBIXTCK-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoroaniline
CID 66008493
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-fluorobenzoic acid
CID 102810114
3-ethyl-1-methyl-4-(4-methylphenyl)pyrazole
CID 70791517
3-chloro-5-(3-ethyl-1-methylpyrazol-4-yl)benzoic acid
CID 107957714
4-(3-ethyl-1-methylpyrazol-4-yl)-2-methylaniline
CID 66008901
2-fluoro-4-(1-methyl-3-propylpyrazol-4-yl)aniline
CID 66009334
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
CID 107463581
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
CID 58235325
[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine
CID 81442406
3-(3-ethyl-1-methylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 66009716

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid?
The IUPAC name of 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid (CID 66007874) is 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid is CCc1nn(C)cc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid?
The InChIKey is MUCAYMLEBIXTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-12-10(7-16(2)15-12)8-4-5-9(13(17)18)11(14)6-8/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid?
4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 66007874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).