[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C17H19ClFN3O3 — CID 7904227

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H19ClFN3O3/c1-10(2)8-22-16(18)15(11(3)21-22)17(24)25-9-14(23)20-13-6-4-5-12(19)7-13/h4-7,10H,8-9H2,1-3H3,(H,20,23)
InChIKeySQJUIKKFWWBAQB-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.44
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904227) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904227
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H19ClFN3O3/c1-10(2)8-22-16(18)15(11(3)21-22)17(24)25-9-14(23)20-13-6-4-5-12(19)7-13/h4-7,10H,8-9H2,1-3H3,(H,20,23)
InChIKeySQJUIKKFWWBAQB-UHFFFAOYSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904514
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904530
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904237
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
[2-(4-acetamidophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904346
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978628
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577061
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904227) is [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is SQJUIKKFWWBAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-10(2)8-22-16(18)15(11(3)21-22)17(24)25-9-14(23)20-13-6-4-5-12(19)7-13/h4-7,10H,8-9H2,1-3H3,(H,20,23).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).