3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine

C10H13N5O2S — CID 66016377

IUPAC3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-3-7-9(15(16)17)10(14(2)13-7)12-6-8-11-4-5-18-8/h4-5,12H,3,6H2,1-2H3
InChIKeyOGDHVGSFRBEJDI-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.96
Rot. Bonds5

About 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (PubChem CID 66016377) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
PubChem CID66016377
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2S/c1-3-7-9(15(16)17)10(14(2)13-7)12-6-8-11-4-5-18-8/h4-5,12H,3,6H2,1-2H3
InChIKeyOGDHVGSFRBEJDI-UHFFFAOYSA-N
XLogP1.96
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine (CID 66016377) is 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is CCc1nn(C)c(NCc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
The InChIKey is OGDHVGSFRBEJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-3-7-9(15(16)17)10(14(2)13-7)12-6-8-11-4-5-18-8/h4-5,12H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine has a molecular weight of 267.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 66016377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).