4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide

C12H14N4OS — CID 63356509

IUPAC4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide
SMILESCc1cc(Sc2cc(C(N)=O)ccc2N)n(C)n1
InChIInChI=1S/C12H14N4OS/c1-7-5-11(16(2)15-7)18-10-6-8(12(14)17)3-4-9(10)13/h3-6H,13H2,1-2H3,(H2,14,17)
InChIKeyNOBAZIFBYQXLBR-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.56
Rot. Bonds3

About 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide

4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide (PubChem CID 63356509) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide.

Molecular Properties

Compound Name4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide
PubChem CID63356509
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide
SMILESCc1cc(Sc2cc(C(N)=O)ccc2N)n(C)n1
InChIInChI=1S/C12H14N4OS/c1-7-5-11(16(2)15-7)18-10-6-8(12(14)17)3-4-9(10)13/h3-6H,13H2,1-2H3,(H2,14,17)
InChIKeyNOBAZIFBYQXLBR-UHFFFAOYSA-N
XLogP1.56
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide?
The IUPAC name of 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide (CID 63356509) is 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide.
What is the SMILES notation for 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide?
The canonical SMILES for 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide is Cc1cc(Sc2cc(C(N)=O)ccc2N)n(C)n1.
What is the InChIKey of 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide?
The InChIKey is NOBAZIFBYQXLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-5-11(16(2)15-7)18-10-6-8(12(14)17)3-4-9(10)13/h3-6H,13H2,1-2H3,(H2,14,17).
What are the key properties of 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide?
4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide has a molecular weight of 262.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzamide is sourced from PubChem (CID 63356509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).