2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine

C11H20N4O2 — CID 114253449

IUPAC2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H20N4O2/c1-4-5-12-7-9(2)8-14-10(3)6-11(13-14)15(16)17/h6,9,12H,4-5,7-8H2,1-3H3
InChIKeyYHQMSCOEGWBAQD-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.74
Rot. Bonds7

About 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine

2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine (PubChem CID 114253449) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
PubChem CID114253449
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H20N4O2/c1-4-5-12-7-9(2)8-14-10(3)6-11(13-14)15(16)17/h6,9,12H,4-5,7-8H2,1-3H3
InChIKeyYHQMSCOEGWBAQD-UHFFFAOYSA-N
XLogP1.74
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-propylpropan-1-amine
CID 62447597
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
1-(3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61177751
(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
CID 99604140
2-(5-methyl-3-nitropyrazol-1-yl)butanenitrile
CID 130496626
1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine (CID 114253449) is 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine is CCCNCC(C)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine?
The InChIKey is YHQMSCOEGWBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-4-5-12-7-9(2)8-14-10(3)6-11(13-14)15(16)17/h6,9,12H,4-5,7-8H2,1-3H3.
What are the key properties of 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine?
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine has a molecular weight of 240.31 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 114253449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).