2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline

C11H12N4O2S — CID 2807340

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline
SMILESCc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c1-7-10(15(16)17)11(14(2)13-7)18-9-6-4-3-5-8(9)12/h3-6H,12H2,1-2H3
InChIKeyKSEXGLLXXWGLBX-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.37
Rot. Bonds3

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline

2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline (PubChem CID 2807340) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline
PubChem CID2807340
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline
SMILESCc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c1-7-10(15(16)17)11(14(2)13-7)18-9-6-4-3-5-8(9)12/h3-6H,12H2,1-2H3
InChIKeyKSEXGLLXXWGLBX-UHFFFAOYSA-N
XLogP2.37
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline (CID 2807340) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline is Cc1nn(C)c(Sc2ccccc2N)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline?
The InChIKey is KSEXGLLXXWGLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7-10(15(16)17)11(14(2)13-7)18-9-6-4-3-5-8(9)12/h3-6H,12H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline has a molecular weight of 264.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 2807340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).