N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine

C15H28N4O2 — CID 107816609

IUPACN-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCCC(CC)CNc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C15H28N4O2/c1-5-8-9-13(7-3)11-16-15-14(19(20)21)12(4)17-18(15)10-6-2/h13,16H,5-11H2,1-4H3
InChIKeyNTVGQEGGHKJCHC-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.14
Rot. Bonds10

About N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine

N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 107816609) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID107816609
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC NameN-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCCC(CC)CNc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C15H28N4O2/c1-5-8-9-13(7-3)11-16-15-14(19(20)21)12(4)17-18(15)10-6-2/h13,16H,5-11H2,1-4H3
InChIKeyNTVGQEGGHKJCHC-UHFFFAOYSA-N
XLogP4.14
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 107816609) is N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCCC(CC)CNc1c([N+](=O)[O-])c(C)nn1CCC.
What is the InChIKey of N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is NTVGQEGGHKJCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-5-8-9-13(7-3)11-16-15-14(19(20)21)12(4)17-18(15)10-6-2/h13,16H,5-11H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 296.42 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 107816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).