[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate

C21H29N3O4 — CID 42726829

IUPAC[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1)CC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-14(2)18-12-19(28-20(25)11-15(3)13-21(4,5)6)23(22-18)16-7-9-17(10-8-16)24(26)27/h7-10,12,14-15H,11,13H2,1-6H3
InChIKeyORQIQMUQOLQMPR-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.27
Rot. Bonds7

About [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate

[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate (PubChem CID 42726829) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
PubChem CID42726829
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1)CC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-14(2)18-12-19(28-20(25)11-15(3)13-21(4,5)6)23(22-18)16-7-9-17(10-8-16)24(26)27/h7-10,12,14-15H,11,13H2,1-6H3
InChIKeyORQIQMUQOLQMPR-UHFFFAOYSA-N
XLogP5.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
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

[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
CID 42726828
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575
3-(2,2-dimethylpropyl)-1-(4-nitrophenyl)pyrazol-5-amine
CID 61212313
3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
CID 42745918
(3R)-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7499427
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
[1-(4-nitrophenyl)-6-oxopyridazin-3-yl] acetate
CID 5103852
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
CID 1062095

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The IUPAC name of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate (CID 42726829) is [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate is CC(CC(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1)CC(C)(C)C.
What is the InChIKey of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
The InChIKey is ORQIQMUQOLQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(2)18-12-19(28-20(25)11-15(3)13-21(4,5)6)23(22-18)16-7-9-17(10-8-16)24(26)27/h7-10,12,14-15H,11,13H2,1-6H3.
What are the key properties of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate?
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate has a molecular weight of 387.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 42726829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).