3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine

C12H21N5O2 — CID 114794452

IUPAC3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-6-9-5-4-7-13-9/h9,13-14H,3-8H2,1-2H3
InChIKeyKBOCSGCLITZGLB-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.44
Rot. Bonds6

About 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine

3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine (PubChem CID 114794452) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
PubChem CID114794452
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine
SMILESCCc1nn(C)c(NCCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-6-9-5-4-7-13-9/h9,13-14H,3-8H2,1-2H3
InChIKeyKBOCSGCLITZGLB-UHFFFAOYSA-N
XLogP1.44
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
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 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine (CID 114794452) is 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine is CCc1nn(C)c(NCCC2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine?
The InChIKey is KBOCSGCLITZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-10-11(17(18)19)12(16(2)15-10)14-8-6-9-5-4-7-13-9/h9,13-14H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine?
3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine has a molecular weight of 267.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-nitro-N-(2-pyrrolidin-2-ylethyl)pyrazol-5-amine is sourced from PubChem (CID 114794452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).