3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid

C16H21N3O2 — CID 166258609

IUPAC3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cn[nH]c2C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-10-5-11(15(20)21)7-13(6-10)17-8-12-9-18-19-14(12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyATEXTRIYUCGYDY-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.33
Rot. Bonds4

About 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid

3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid (PubChem CID 166258609) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid
PubChem CID166258609
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid
SMILESCc1cc(NCc2cn[nH]c2C(C)(C)C)cc(C(=O)O)c1
InChIInChI=1S/C16H21N3O2/c1-10-5-11(15(20)21)7-13(6-10)17-8-12-9-18-19-14(12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyATEXTRIYUCGYDY-UHFFFAOYSA-N
XLogP3.33
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid?
The IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid (CID 166258609) is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid is Cc1cc(NCc2cn[nH]c2C(C)(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid?
The InChIKey is ATEXTRIYUCGYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-5-11(15(20)21)7-13(6-10)17-8-12-9-18-19-14(12)16(2,3)4/h5-7,9,17H,8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid?
3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166258609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).