3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid

C18H15N3O3 — CID 164614305

IUPAC3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)O)c2)nn1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-12-10-16(20-21(12)15-8-3-2-4-9-15)17(22)19-14-7-5-6-13(11-14)18(23)24/h2-11H,1H3,(H,19,22)(H,23,24)
InChIKeyBQPLGDYXNYFAIU-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.13
Rot. Bonds4

About 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid

3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 164614305) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID164614305
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)O)c2)nn1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-12-10-16(20-21(12)15-8-3-2-4-9-15)17(22)19-14-7-5-6-13(11-14)18(23)24/h2-11H,1H3,(H,19,22)(H,23,24)
InChIKeyBQPLGDYXNYFAIU-UHFFFAOYSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid (CID 164614305) is 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)nn1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is BQPLGDYXNYFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-10-16(20-21(12)15-8-3-2-4-9-15)17(22)19-14-7-5-6-13(11-14)18(23)24/h2-11H,1H3,(H,19,22)(H,23,24).
What are the key properties of 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid?
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 164614305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).