2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C18H22F2N4O3S — CID 112805104

IUPAC2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CNC(C)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22F2N4O3S/c1-11-7-17(24(23-11)14-5-6-28(26,27)10-14)22-18(25)9-21-12(2)15-4-3-13(19)8-16(15)20/h3-4,7-8,12,14,21H,5-6,9-10H2,1-2H3,(H,22,25)
InChIKeySNVSJXJBTKJDNQ-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.12
Rot. Bonds6

About 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 112805104) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID112805104
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CNC(C)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22F2N4O3S/c1-11-7-17(24(23-11)14-5-6-28(26,27)10-14)22-18(25)9-21-12(2)15-4-3-13(19)8-16(15)20/h3-4,7-8,12,14,21H,5-6,9-10H2,1-2H3,(H,22,25)
InChIKeySNVSJXJBTKJDNQ-UHFFFAOYSA-N
XLogP2.12
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
2-[[cyclopropyl(phenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112806625
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 8688317
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55571175
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine
CID 96540853
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 112805104) is 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CNC(C)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is SNVSJXJBTKJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-11-7-17(24(23-11)14-5-6-28(26,27)10-14)22-18(25)9-21-12(2)15-4-3-13(19)8-16(15)20/h3-4,7-8,12,14,21H,5-6,9-10H2,1-2H3,(H,22,25).
What are the key properties of 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 412.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 112805104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).