2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid

C14H15FN2O2 — CID 114560401

IUPAC2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C(C)C)cc1-c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(15)13(10)14(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyDSAABKWVHPANCJ-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.28
Rot. Bonds3

About 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid

2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid (PubChem CID 114560401) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
PubChem CID114560401
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C(C)C)cc1-c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H15FN2O2/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(15)13(10)14(18)19/h4-8H,1-3H3,(H,18,19)
InChIKeyDSAABKWVHPANCJ-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
CID 107602961
4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 114020663
2-methyl-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
CID 107627200
3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid
CID 167810324
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-6-fluorobenzoic acid
CID 114560393
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
2-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
CID 167807366
2-fluoro-6-methylbenzoic acid
CID 13478132
2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
CID 62649127
2-fluoro-6-(2-methyl-4-pyridinyl)benzoic acid
CID 114560371
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
CID 114560299
1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
CID 66023102

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid (CID 114560401) is 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid is Cc1nn(C(C)C)cc1-c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
The InChIKey is DSAABKWVHPANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-8(2)17-7-11(9(3)16-17)10-5-4-6-12(15)13(10)14(18)19/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid?
2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid has a molecular weight of 262.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 114560401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).