(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C20H18FN3O4 — CID 9063930

IUPAC(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-6-8-17(9-7-15)20(25)28-12-16-4-3-5-18(21)10-16/h3-10H,11-12H2,1-2H3
InChIKeyCBJHUSAEDVTDKT-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.95
Rot. Bonds6

About (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 9063930) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID9063930
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2ccc(C(=O)OCc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-6-8-17(9-7-15)20(25)28-12-16-4-3-5-18(21)10-16/h3-10H,11-12H2,1-2H3
InChIKeyCBJHUSAEDVTDKT-UHFFFAOYSA-N
XLogP3.95
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.95
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

methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Methyl 4-((4-nitro-1H-pyrazol-1-yl)methyl)benzoate
CID 621410
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
Methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
CID 97245743
[2-(2-Fluoroanilino)-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 1342296
2-[1-[[2-Fluoro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071829
Methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171121
Methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171482
1-[[4-(Methoxymethyl)phenyl]methyl]-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 118171485
Ethyl 1-[2-[benzyl-[(4-methylphenyl)methyl]amino]ethyl]-4-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 126510210
Methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
CID 141141763

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 9063930) is (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2ccc(C(=O)OCc3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is CBJHUSAEDVTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-13-19(24(26)27)14(2)23(22-13)11-15-6-8-17(9-7-15)20(25)28-12-16-4-3-5-18(21)10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
(3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 383.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 9063930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).