3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide

C17H20F2N4O3S — CID 86949170

IUPAC3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCN2CCS(=O)(=O)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C17H20F2N4O3S/c1-22-11-14(16(21-22)13-3-2-12(18)10-15(13)19)17(24)20-4-5-23-6-8-27(25,26)9-7-23/h2-3,10-11H,4-9H2,1H3,(H,20,24)
InChIKeyCAXDHRPQEICOAM-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.83
Rot. Bonds5

About 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide

3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 86949170) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID86949170
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCN2CCS(=O)(=O)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C17H20F2N4O3S/c1-22-11-14(16(21-22)13-3-2-12(18)10-15(13)19)17(24)20-4-5-23-6-8-27(25,26)9-7-23/h2-3,10-11H,4-9H2,1H3,(H,20,24)
InChIKeyCAXDHRPQEICOAM-UHFFFAOYSA-N
XLogP0.83
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730
3-(2,4-difluorophenyl)-1-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 86949234
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948368
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179
3-(2,4-difluorophenyl)-1-methyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-carboxamide
CID 86949236
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide (CID 86949170) is 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCCN2CCS(=O)(=O)CC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CAXDHRPQEICOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-22-11-14(16(21-22)13-3-2-12(18)10-15(13)19)17(24)20-4-5-23-6-8-27(25,26)9-7-23/h2-3,10-11H,4-9H2,1H3,(H,20,24).
What are the key properties of 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86949170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).