[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C17H18FN3O5 — CID 7869443

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCCC(=O)c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O5/c1-11-17(21(24)25)12(2)20(19-11)10-16(23)26-9-3-4-15(22)13-5-7-14(18)8-6-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWBRAOQFYPJKLGR-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.75
Rot. Bonds8

About [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869443) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869443
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCCC(=O)c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18FN3O5/c1-11-17(21(24)25)12(2)20(19-11)10-16(23)26-9-3-4-15(22)13-5-7-14(18)8-6-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWBRAOQFYPJKLGR-UHFFFAOYSA-N
XLogP2.75
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869443) is [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCCCC(=O)c2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is WBRAOQFYPJKLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-11-17(21(24)25)12(2)20(19-11)10-16(23)26-9-3-4-15(22)13-5-7-14(18)8-6-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 363.35 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).