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

C15H28N4O2 — CID 102914171

IUPAC3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H28N4O2/c1-7-8-18-15(14(19(20)21)12(6)17-18)16-9-13(10(2)3)11(4)5/h10-11,13,16H,7-9H2,1-6H3
InChIKeyCRYPDRAMHCWWLM-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.85
Rot. Bonds8

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

3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine (PubChem CID 102914171) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
PubChem CID102914171
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H28N4O2/c1-7-8-18-15(14(19(20)21)12(6)17-18)16-9-13(10(2)3)11(4)5/h10-11,13,16H,7-9H2,1-6H3
InChIKeyCRYPDRAMHCWWLM-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107816609
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338169
N,2,2-trimethyl-3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanamide
CID 106278417
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
3-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028385
2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
CID 80704442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine (CID 102914171) is 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCC(C(C)C)C(C)C.
What is the InChIKey of 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is CRYPDRAMHCWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-7-8-18-15(14(19(20)21)12(6)17-18)16-9-13(10(2)3)11(4)5/h10-11,13,16H,7-9H2,1-6H3.
What are the key properties of 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine?
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 296.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 102914171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).