2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane

C17H23N3O3 — CID 145204549

IUPAC2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
SMILESCCC.CCC(C)C(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C14H15N3O3.C3H8/c1-3-9(2)14(18)12-8-11(15-16-12)10-6-4-5-7-13(10)17(19)20;1-3-2/h4-9H,3H2,1-2H3,(H,15,16);3H2,1-2H3
InChIKeyUHKAWBVKBBDRNN-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.63
Rot. Bonds5

About 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane

2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane (PubChem CID 145204549) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane.

Molecular Properties

Compound Name2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
PubChem CID145204549
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane
SMILESCCC.CCC(C)C(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C14H15N3O3.C3H8/c1-3-9(2)14(18)12-8-11(15-16-12)10-6-4-5-7-13(10)17(19)20;1-3-2/h4-9H,3H2,1-2H3,(H,15,16);3H2,1-2H3
InChIKeyUHKAWBVKBBDRNN-UHFFFAOYSA-N
XLogP4.63
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-(2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 175861351
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533517
3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
CID 21271858
methyl 3-[4-(1-hydroxypropyl)-6-(2-nitrophenyl)pyridazin-3-yl]benzoate
CID 69060997
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 61338780
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]ethanol
CID 63379311
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
6-(2-nitrophenyl)-N-propylpyridazin-3-amine
CID 62203904
1-ethyl-3-(2-nitrophenyl)pyrazole
CID 22493260
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-(2-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 78861611

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane?
The IUPAC name of 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane (CID 145204549) is 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane.
What is the SMILES notation for 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane?
The canonical SMILES for 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane is CCC.CCC(C)C(=O)c1cc(-c2ccccc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane?
The InChIKey is UHKAWBVKBBDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3.C3H8/c1-3-9(2)14(18)12-8-11(15-16-12)10-6-4-5-7-13(10)17(19)20;1-3-2/h4-9H,3H2,1-2H3,(H,15,16);3H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane?
2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane has a molecular weight of 317.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-nitrophenyl)-1H-pyrazol-5-yl]butan-1-one;propane is sourced from PubChem (CID 145204549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).