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

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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).