2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid

C16H21N3O2S — CID 69277054

IUPAC2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid
SMILESCSc1ccc(Nc2cc(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)13-9-14(19(4)18-13)17-12-7-6-10(22-5)8-11(12)15(20)21/h6-9,17H,1-5H3,(H,20,21)
InChIKeyHBSPDESJKCIONN-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.88
Rot. Bonds4

About 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid

2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid (PubChem CID 69277054) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid
PubChem CID69277054
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid
SMILESCSc1ccc(Nc2cc(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)13-9-14(19(4)18-13)17-12-7-6-10(22-5)8-11(12)15(20)21/h6-9,17H,1-5H3,(H,20,21)
InChIKeyHBSPDESJKCIONN-UHFFFAOYSA-N
XLogP3.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10409368
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
CID 71211723
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276574
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)sulfanyl-2-methylpropanamide
CID 143618482
N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
CID 166406116
ethane;2-hydroxy-5-methylsulfanylbenzoic acid
CID 142393561
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 2811926
4-acetyl-6-tert-butyl-2-methylpyridazin-3-one
CID 82443546
2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-5-methoxybenzamide
CID 91314115

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid (CID 69277054) is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid is CSc1ccc(Nc2cc(C(C)(C)C)nn2C)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid?
The InChIKey is HBSPDESJKCIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)13-9-14(19(4)18-13)17-12-7-6-10(22-5)8-11(12)15(20)21/h6-9,17H,1-5H3,(H,20,21).
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid?
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid is sourced from PubChem (CID 69277054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).