1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine

C12H16N4O2S — CID 47357857

IUPAC1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2S/c1-8(6-10-4-5-19-7-10)13-12-11(16(17)18)9(2)14-15(12)3/h4-5,7-8,13H,6H2,1-3H3
InChIKeyFDYWDOMMAJLMQI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.74
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine

1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine (PubChem CID 47357857) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
PubChem CID47357857
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)Cc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2S/c1-8(6-10-4-5-19-7-10)13-12-11(16(17)18)9(2)14-15(12)3/h4-5,7-8,13H,6H2,1-3H3
InChIKeyFDYWDOMMAJLMQI-UHFFFAOYSA-N
XLogP2.74
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.74
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-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine (CID 47357857) is 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine is Cc1nn(C)c(NC(C)Cc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine?
The InChIKey is FDYWDOMMAJLMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8(6-10-4-5-19-7-10)13-12-11(16(17)18)9(2)14-15(12)3/h4-5,7-8,13H,6H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine has a molecular weight of 280.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine is sourced from PubChem (CID 47357857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).