N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine

C13H24N4O3 — CID 66024588

IUPACN-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine
SMILESCCNC(COC)Cc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O3/c1-6-14-11(8-20-5)7-12-13(17(18)19)10(4)15-16(12)9(2)3/h9,11,14H,6-8H2,1-5H3
InChIKeyNBIHOQWHOHAYAV-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.85
Rot. Bonds8

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

N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine (PubChem CID 66024588) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine
PubChem CID66024588
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine
SMILESCCNC(COC)Cc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O3/c1-6-14-11(8-20-5)7-12-13(17(18)19)10(4)15-16(12)9(2)3/h9,11,14H,6-8H2,1-5H3
InChIKeyNBIHOQWHOHAYAV-UHFFFAOYSA-N
XLogP1.85
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025924
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-ethyl-1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-amine
CID 63197163
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine?
The IUPAC name of N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine (CID 66024588) is N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine.
What is the SMILES notation for N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine?
The canonical SMILES for N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine is CCNC(COC)Cc1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine?
The InChIKey is NBIHOQWHOHAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-6-14-11(8-20-5)7-12-13(17(18)19)10(4)15-16(12)9(2)3/h9,11,14H,6-8H2,1-5H3.
What are the key properties of N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine?
N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine has a molecular weight of 284.36 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine is sourced from PubChem (CID 66024588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).