3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine

C13H24N4O3 — CID 66027269

IUPAC3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1OCCCNC(C)C
InChIInChI=1S/C13H24N4O3/c1-5-8-16-13(12(17(18)19)11(4)15-16)20-9-6-7-14-10(2)3/h10,14H,5-9H2,1-4H3
InChIKeyLUKZFMKDPBVUGL-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.28
Rot. Bonds9

About 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine

3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine (PubChem CID 66027269) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine
PubChem CID66027269
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1OCCCNC(C)C
InChIInChI=1S/C13H24N4O3/c1-5-8-16-13(12(17(18)19)11(4)15-16)20-9-6-7-14-10(2)3/h10,14H,5-9H2,1-4H3
InChIKeyLUKZFMKDPBVUGL-UHFFFAOYSA-N
XLogP2.28
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine
CID 66027077
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
N-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyaniline
CID 66029957
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
N-ethyl-4-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)pentan-2-amine
CID 66029595
[4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenyl]methanol
CID 79870004
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxycyclobutan-1-amine
CID 66029010
2-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028409
3-(3,5-dimethyl-1-propylpyrazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 79225845
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine (CID 66027269) is 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine is CCCn1nc(C)c([N+](=O)[O-])c1OCCCNC(C)C.
What is the InChIKey of 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine?
The InChIKey is LUKZFMKDPBVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-5-8-16-13(12(17(18)19)11(4)15-16)20-9-6-7-14-10(2)3/h10,14H,5-9H2,1-4H3.
What are the key properties of 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine?
3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine has a molecular weight of 284.36 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxy-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 66027269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).