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

C11H14N4O2S — CID 43554320

IUPAC1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-7(9-5-4-6-18-9)12-11-10(15(16)17)8(2)13-14(11)3/h4-7,12H,1-3H3
InChIKeyKPGOUOFRHAWAGO-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.87
Rot. Bonds4

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

1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine (PubChem CID 43554320) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine
PubChem CID43554320
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-7(9-5-4-6-18-9)12-11-10(15(16)17)8(2)13-14(11)3/h4-7,12H,1-3H3
InChIKeyKPGOUOFRHAWAGO-UHFFFAOYSA-N
XLogP2.87
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.87
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-2-ylethyl)pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine (CID 43554320) is 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine is Cc1nn(C)c(NC(C)c2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine?
The InChIKey is KPGOUOFRHAWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7(9-5-4-6-18-9)12-11-10(15(16)17)8(2)13-14(11)3/h4-7,12H,1-3H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine has a molecular weight of 266.33 g/mol, XLogP of 2.87, 4 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-2-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 43554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).