3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine

C14H26N4O2 — CID 66016186

IUPAC3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H26N4O2/c1-6-12-13(18(19)20)14(17(5)16-12)15-11(4)9-7-8-10(2)3/h10-11,15H,6-9H2,1-5H3
InChIKeyYEOCVYVHQMGFIH-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.52
Rot. Bonds8

About 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine

3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine (PubChem CID 66016186) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
PubChem CID66016186
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H26N4O2/c1-6-12-13(18(19)20)14(17(5)16-12)15-11(4)9-7-8-10(2)3/h10-11,15H,6-9H2,1-5H3
InChIKeyYEOCVYVHQMGFIH-UHFFFAOYSA-N
XLogP3.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.52
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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Related Compounds

N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
ethyl 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66014588
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 66014875
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine (CID 66016186) is 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine is CCc1nn(C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine?
The InChIKey is YEOCVYVHQMGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-6-12-13(18(19)20)14(17(5)16-12)15-11(4)9-7-8-10(2)3/h10-11,15H,6-9H2,1-5H3.
What are the key properties of 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine has a molecular weight of 282.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 66016186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).