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

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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).