3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine

C15H28N4O2 — CID 66029851

IUPAC3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H28N4O2/c1-10(2)8-7-9-12(5)16-15-14(19(20)21)13(6)17-18(15)11(3)4/h10-12,16H,7-9H2,1-6H3
InChIKeyHRWDGHOPSAQPIF-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.31
Rot. Bonds8

About 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine

3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine (PubChem CID 66029851) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
PubChem CID66029851
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H28N4O2/c1-10(2)8-7-9-12(5)16-15-14(19(20)21)13(6)17-18(15)11(3)4/h10-12,16H,7-9H2,1-6H3
InChIKeyHRWDGHOPSAQPIF-UHFFFAOYSA-N
XLogP4.31
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.31
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

5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-ethyl-1-methyl-N-(6-methylheptan-2-yl)-4-nitropyrazol-5-amine
CID 66016186
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine (CID 66029851) is 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine is Cc1nn(C(C)C)c(NC(C)CCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine?
The InChIKey is HRWDGHOPSAQPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-10(2)8-7-9-12(5)16-15-14(19(20)21)13(6)17-18(15)11(3)4/h10-12,16H,7-9H2,1-6H3.
What are the key properties of 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine?
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine has a molecular weight of 296.42 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66029851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).