N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine

C13H24N4O2 — CID 103462618

IUPACN-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCCC(C)(C)CNc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O2/c1-7-13(5,6)8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,14H,7-8H2,1-6H3
InChIKeyRMWOSJWKSIFNPJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.53
Rot. Bonds6

About N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine

N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine (PubChem CID 103462618) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
PubChem CID103462618
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC NameN-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCCC(C)(C)CNc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O2/c1-7-13(5,6)8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,14H,7-8H2,1-6H3
InChIKeyRMWOSJWKSIFNPJ-UHFFFAOYSA-N
XLogP3.53
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.53
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-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N',N'-dimethyl-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propane-1,3-diamine
CID 66028097
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
3-methyl-4-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 81065258
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine (CID 103462618) is N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine is CCC(C)(C)CNc1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The InChIKey is RMWOSJWKSIFNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-7-13(5,6)8-14-12-11(17(18)19)10(4)15-16(12)9(2)3/h9,14H,7-8H2,1-6H3.
What are the key properties of N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine has a molecular weight of 268.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 103462618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).