5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

C14H14FN3O3 — CID 28742713

IUPAC5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyNITBJQWJTIIZCG-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.13
Rot. Bonds3

About 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 28742713) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID28742713
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyNITBJQWJTIIZCG-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (CID 28742713) is 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is NITBJQWJTIIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28742713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).