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

C11H15N5O2S — CID 66016984

IUPAC3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine
SMILESCCc1nn(C)c(NCCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-5-4-9-12-6-7-19-9/h6-7,13H,3-5H2,1-2H3
InChIKeyLILYQARVQDGVBO-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.00
Rot. Bonds6

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

3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine (PubChem CID 66016984) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine
PubChem CID66016984
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine
SMILESCCc1nn(C)c(NCCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-5-4-9-12-6-7-19-9/h6-7,13H,3-5H2,1-2H3
InChIKeyLILYQARVQDGVBO-UHFFFAOYSA-N
XLogP2.00
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.00
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-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine (CID 66016984) is 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine is CCc1nn(C)c(NCCc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine?
The InChIKey is LILYQARVQDGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-5-4-9-12-6-7-19-9/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine has a molecular weight of 281.34 g/mol, XLogP of 2.00, 6 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-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 66016984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).