[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C21H20F2N4O3S — CID 46605125

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cnn1-c1ccccn1
InChIInChI=1S/C21H20F2N4O3S/c1-13(2)19-14(11-25-27(19)17-9-5-6-10-24-17)20(29)30-12-18(28)26-15-7-3-4-8-16(15)31-21(22)23/h3-11,13,21H,12H2,1-2H3,(H,26,28)
InChIKeyZGBFKDUTDXFDFR-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.50
Rot. Bonds8

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46605125) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46605125
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cnn1-c1ccccn1
InChIInChI=1S/C21H20F2N4O3S/c1-13(2)19-14(11-25-27(19)17-9-5-6-10-24-17)20(29)30-12-18(28)26-15-7-3-4-8-16(15)31-21(22)23/h3-11,13,21H,12H2,1-2H3,(H,26,28)
InChIKeyZGBFKDUTDXFDFR-UHFFFAOYSA-N
XLogP4.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605146
[2-(2-benzylanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605439
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605517
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604939
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604992
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704928
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605579
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641236
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46458881
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704805
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605384
[2-(4-chloroanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641337

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46605125) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OCC(=O)Nc2ccccc2SC(F)F)cnn1-c1ccccn1.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is ZGBFKDUTDXFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-13(2)19-14(11-25-27(19)17-9-5-6-10-24-17)20(29)30-12-18(28)26-15-7-3-4-8-16(15)31-21(22)23/h3-11,13,21H,12H2,1-2H3,(H,26,28).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46605125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).