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

C11H14N4O2S — CID 43554253

IUPAC1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-8-10(15(16)17)11(14(2)13-8)12-6-5-9-4-3-7-18-9/h3-4,7,12H,5-6H2,1-2H3
InChIKeyRZQOMURJVPCNAS-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.35
Rot. Bonds5

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

1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine (PubChem CID 43554253) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
PubChem CID43554253
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-8-10(15(16)17)11(14(2)13-8)12-6-5-9-4-3-7-18-9/h3-4,7,12H,5-6H2,1-2H3
InChIKeyRZQOMURJVPCNAS-UHFFFAOYSA-N
XLogP2.35
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.35
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-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine (CID 43554253) is 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine is Cc1nn(C)c(NCCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
The InChIKey is RZQOMURJVPCNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8-10(15(16)17)11(14(2)13-8)12-6-5-9-4-3-7-18-9/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine has a molecular weight of 266.33 g/mol, XLogP of 2.35, 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-(2-thiophen-2-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 43554253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).