4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide

C19H24ClN3O4S — CID 134041188

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24ClN3O4S/c1-13-18(20)14(2)23(21-13)16-6-4-15(5-7-16)19(24)22(9-10-27-3)17-8-11-28(25,26)12-17/h4-7,17H,8-12H2,1-3H3
InChIKeyJEFDDVMEODGGOK-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.42
Rot. Bonds6

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide (PubChem CID 134041188) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
PubChem CID134041188
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24ClN3O4S/c1-13-18(20)14(2)23(21-13)16-6-4-15(5-7-16)19(24)22(9-10-27-3)17-8-11-28(25,26)12-17/h4-7,17H,8-12H2,1-3H3
InChIKeyJEFDDVMEODGGOK-UHFFFAOYSA-N
XLogP2.42
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 51182796
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 78831570
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 112832526
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 134026366
3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108813418
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527336
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide (CID 134041188) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide is COCCN(C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide?
The InChIKey is JEFDDVMEODGGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4S/c1-13-18(20)14(2)23(21-13)16-6-4-15(5-7-16)19(24)22(9-10-27-3)17-8-11-28(25,26)12-17/h4-7,17H,8-12H2,1-3H3.
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide has a molecular weight of 425.94 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 134041188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).