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

C16H21N3O2 — CID 69276840

IUPAC2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-10-6-7-12(11(8-10)15(20)21)17-14-9-13(16(2,3)4)18-19(14)5/h6-9,17H,1-5H3,(H,20,21)
InChIKeyDBHPMEHYRYJQOQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.47
Rot. Bonds3

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

2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid (PubChem CID 69276840) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
PubChem CID69276840
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cc(C(C)(C)C)nn2C)c(C(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-10-6-7-12(11(8-10)15(20)21)17-14-9-13(16(2,3)4)18-19(14)5/h6-9,17H,1-5H3,(H,20,21)
InChIKeyDBHPMEHYRYJQOQ-UHFFFAOYSA-N
XLogP3.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic 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-methylsulfanylbenzoic acid
CID 69277054
2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
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-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276574
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10409368
5-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]benzoic acid
CID 43172077
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
CID 166406116
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid (CID 69276840) is 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid is Cc1ccc(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-methylbenzoic acid?
The InChIKey is DBHPMEHYRYJQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-6-7-12(11(8-10)15(20)21)17-14-9-13(16(2,3)4)18-19(14)5/h6-9,17H,1-5H3,(H,20,21).
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid?
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 69276840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).