[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine

C12H14N4O2S — CID 63809067

IUPAC[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2ccccc2[N+](=O)[O-])c1CN
InChIInChI=1S/C12H14N4O2S/c1-8-9(7-13)12(15(2)14-8)19-11-6-4-3-5-10(11)16(17)18/h3-6H,7,13H2,1-2H3
InChIKeySAMCRGFOBUHYMR-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.25
Rot. Bonds4

About [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine

[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine (PubChem CID 63809067) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
PubChem CID63809067
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2ccccc2[N+](=O)[O-])c1CN
InChIInChI=1S/C12H14N4O2S/c1-8-9(7-13)12(15(2)14-8)19-11-6-4-3-5-10(11)16(17)18/h3-6H,7,13H2,1-2H3
InChIKeySAMCRGFOBUHYMR-UHFFFAOYSA-N
XLogP2.25
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine?
The IUPAC name of [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine (CID 63809067) is [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine?
The canonical SMILES for [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine is Cc1nn(C)c(Sc2ccccc2[N+](=O)[O-])c1CN.
What is the InChIKey of [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine?
The InChIKey is SAMCRGFOBUHYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-9(7-13)12(15(2)14-8)19-11-6-4-3-5-10(11)16(17)18/h3-6H,7,13H2,1-2H3.
What are the key properties of [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine?
[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine has a molecular weight of 278.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine is sourced from PubChem (CID 63809067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).