[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C20H15Cl2F3N4O3 — CID 2395005

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4O3/c1-11-16(17(22)29(28-11)9-12-5-3-2-4-6-12)19(31)32-10-15(30)27-18-14(21)7-13(8-26-18)20(23,24)25/h2-8H,9-10H2,1H3,(H,26,27,30)
InChIKeyLUKGSTPIYSTDLO-UHFFFAOYSA-N
MW487.27 g/mol
LogP4.76
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2395005) has the molecular formula C20H15Cl2F3N4O3 and a molecular weight of 487.27 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2395005
Molecular FormulaC20H15Cl2F3N4O3
Molecular Weight487.27 g/mol
Exact Mass486.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4O3/c1-11-16(17(22)29(28-11)9-12-5-3-2-4-6-12)19(31)32-10-15(30)27-18-14(21)7-13(8-26-18)20(23,24)25/h2-8H,9-10H2,1H3,(H,26,27,30)
InChIKeyLUKGSTPIYSTDLO-UHFFFAOYSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 3352398
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 6305059
[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16265338
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 2373891
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2426934
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2432199
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2532195
Ethyl 1-[3-[(2,3-dichlorophenyl)carbamoylamino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2740956
Ethyl 1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 129858195
Ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139235487
2-(1-(3-Chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)ethyl (3-fluorophenyl)carbamate
CID 129858183
2-(1-(3-Chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamido)ethyl p-tolylcarbamate
CID 129858185

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2395005) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is LUKGSTPIYSTDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3/c1-11-16(17(22)29(28-11)9-12-5-3-2-4-6-12)19(31)32-10-15(30)27-18-14(21)7-13(8-26-18)20(23,24)25/h2-8H,9-10H2,1H3,(H,26,27,30).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 487.27 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2395005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).