2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate

C19H18FN3O2 — CID 2363280

IUPAC2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate
SMILESCc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN3O2/c1-14-13-18(21-17-5-3-2-4-6-17)23(22-14)11-12-25-19(24)15-7-9-16(20)10-8-15/h2-10,13,21H,11-12H2,1H3
InChIKeyDRQUWJLTHQCDET-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.93
Rot. Bonds6

About 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate

2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate (PubChem CID 2363280) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate
PubChem CID2363280
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate
SMILESCc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN3O2/c1-14-13-18(21-17-5-3-2-4-6-17)23(22-14)11-12-25-19(24)15-7-9-16(20)10-8-15/h2-10,13,21H,11-12H2,1H3
InChIKeyDRQUWJLTHQCDET-UHFFFAOYSA-N
XLogP3.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4Z)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2327951
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 4802531
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
4-[3-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-ureido]-benzoic acid butyl ester
CID 9951380
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966
US10323022, Example 121
CID 71015396
US10323022, Example 170
CID 118128891
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426

Frequently Asked Questions

What is the IUPAC name of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate?
The IUPAC name of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate (CID 2363280) is 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate?
The canonical SMILES for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate is Cc1cc(Nc2ccccc2)n(CCOC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate?
The InChIKey is DRQUWJLTHQCDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-14-13-18(21-17-5-3-2-4-6-17)23(22-14)11-12-25-19(24)15-7-9-16(20)10-8-15/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate?
2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate has a molecular weight of 339.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate is sourced from PubChem (CID 2363280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).