2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid

C13H15N3O2S — CID 114253919

IUPAC2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(Nc2cc(C)n(C)n2)c1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-8-7-11(15-16(8)2)14-9-5-4-6-10(19-3)12(9)13(17)18/h4-7H,1-3H3,(H,14,15)(H,17,18)
InChIKeyZWQDXBHSQCSRTA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.89
Rot. Bonds4

About 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid

2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid (PubChem CID 114253919) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid
PubChem CID114253919
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(Nc2cc(C)n(C)n2)c1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-8-7-11(15-16(8)2)14-9-5-4-6-10(19-3)12(9)13(17)18/h4-7H,1-3H3,(H,14,15)(H,17,18)
InChIKeyZWQDXBHSQCSRTA-UHFFFAOYSA-N
XLogP2.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid (CID 114253919) is 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid is CSc1cccc(Nc2cc(C)n(C)n2)c1C(=O)O.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid?
The InChIKey is ZWQDXBHSQCSRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-7-11(15-16(8)2)14-9-5-4-6-10(19-3)12(9)13(17)18/h4-7H,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid?
2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 114253919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).