2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one

C12H19N3O3 — CID 66012930

IUPAC2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H19N3O3/c1-6-9(16)8(4)11-12(15(17)18)10(7(2)3)13-14(11)5/h7-8H,6H2,1-5H3
InChIKeyJSAZWZDOIYNEGH-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.53
Rot. Bonds5

About 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one

2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one (PubChem CID 66012930) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
PubChem CID66012930
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
SMILESCCC(=O)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H19N3O3/c1-6-9(16)8(4)11-12(15(17)18)10(7(2)3)13-14(11)5/h7-8H,6H2,1-5H3
InChIKeyJSAZWZDOIYNEGH-UHFFFAOYSA-N
XLogP2.53
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
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

4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
N,4-dimethyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-2-amine
CID 66012148
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66013331
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one?
The IUPAC name of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one (CID 66012930) is 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one.
What is the SMILES notation for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one?
The canonical SMILES for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one is CCC(=O)C(C)c1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one?
The InChIKey is JSAZWZDOIYNEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6-9(16)8(4)11-12(15(17)18)10(7(2)3)13-14(11)5/h7-8H,6H2,1-5H3.
What are the key properties of 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one?
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one has a molecular weight of 253.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one is sourced from PubChem (CID 66012930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).