1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine

C11H14N4O2S — CID 47281727

IUPAC1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)s1
InChIInChI=1S/C11H14N4O2S/c1-7-4-5-9(18-7)6-12-11-10(15(16)17)8(2)13-14(11)3/h4-5,12H,6H2,1-3H3
InChIKeyNRHNCZOFKRDDAJ-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.62
Rot. Bonds4

About 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine (PubChem CID 47281727) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine
PubChem CID47281727
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)s1
InChIInChI=1S/C11H14N4O2S/c1-7-4-5-9(18-7)6-12-11-10(15(16)17)8(2)13-14(11)3/h4-5,12H,6H2,1-3H3
InChIKeyNRHNCZOFKRDDAJ-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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'}

Analyze 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine (CID 47281727) is 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine is Cc1ccc(CNc2c([N+](=O)[O-])c(C)nn2C)s1.
What is the InChIKey of 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is NRHNCZOFKRDDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-4-5-9(18-7)6-12-11-10(15(16)17)8(2)13-14(11)3/h4-5,12H,6H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 266.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 47281727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).