3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine

C11H20N4O2 — CID 66012343

IUPAC3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCC(C)c1nn(C)c(C(C)C(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O2/c1-6(2)9-11(15(16)17)10(14(5)13-9)7(3)8(4)12/h6-8H,12H2,1-5H3
InChIKeyMOAQDKRAPGGRDI-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.90
Rot. Bonds4

About 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine

3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine (PubChem CID 66012343) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine.

Molecular Properties

Compound Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
PubChem CID66012343
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
SMILESCC(C)c1nn(C)c(C(C)C(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O2/c1-6(2)9-11(15(16)17)10(14(5)13-9)7(3)8(4)12/h6-8H,12H2,1-5H3
InChIKeyMOAQDKRAPGGRDI-UHFFFAOYSA-N
XLogP1.90
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.90
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

5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66010785
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
1-N,4-dimethyl-1-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentane-1,3-diamine
CID 115318267

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine?
The IUPAC name of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine (CID 66012343) is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine.
What is the SMILES notation for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine?
The canonical SMILES for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine is CC(C)c1nn(C)c(C(C)C(C)N)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine?
The InChIKey is MOAQDKRAPGGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6(2)9-11(15(16)17)10(14(5)13-9)7(3)8(4)12/h6-8H,12H2,1-5H3.
What are the key properties of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine?
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine has a molecular weight of 240.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine is sourced from PubChem (CID 66012343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).