N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide

C18H20F2N4O4S — CID 55560963

IUPACN-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1cc(NC(=O)CCNC(=O)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H20F2N4O4S/c1-11-8-16(24(23-11)13-5-7-29(27,28)10-13)22-17(25)4-6-21-18(26)14-3-2-12(19)9-15(14)20/h2-3,8-9,13H,4-7,10H2,1H3,(H,21,26)(H,22,25)
InChIKeyLWNPMMQSIVOBDK-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.59
Rot. Bonds6

About N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 55560963) has the molecular formula C18H20F2N4O4S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID55560963
Molecular FormulaC18H20F2N4O4S
Molecular Weight426.45 g/mol
Exact Mass426.12
IUPAC NameN-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCc1cc(NC(=O)CCNC(=O)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H20F2N4O4S/c1-11-8-16(24(23-11)13-5-7-29(27,28)10-13)22-17(25)4-6-21-18(26)14-3-2-12(19)9-15(14)20/h2-3,8-9,13H,4-7,10H2,1H3,(H,21,26)(H,22,25)
InChIKeyLWNPMMQSIVOBDK-UHFFFAOYSA-N
XLogP1.59
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112805104
N-[3-[[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 43042301
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55571175
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 43029956
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide (CID 55560963) is N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide is Cc1cc(NC(=O)CCNC(=O)c2ccc(F)cc2F)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is LWNPMMQSIVOBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O4S/c1-11-8-16(24(23-11)13-5-7-29(27,28)10-13)22-17(25)4-6-21-18(26)14-3-2-12(19)9-15(14)20/h2-3,8-9,13H,4-7,10H2,1H3,(H,21,26)(H,22,25).
What are the key properties of N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 426.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55560963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).