N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide

C18H23N3O3S — CID 42953143

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC2CCS(=O)(=O)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C18H23N3O3S/c1-3-17-16(11-20-21(17)15-6-4-13(2)5-7-15)18(22)19-10-14-8-9-25(23,24)12-14/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,19,22)
InChIKeyYXMHCLYTZNISTL-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.91
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide (PubChem CID 42953143) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
PubChem CID42953143
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCC2CCS(=O)(=O)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C18H23N3O3S/c1-3-17-16(11-20-21(17)15-6-4-13(2)5-7-15)18(22)19-10-14-8-9-25(23,24)12-14/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,19,22)
InChIKeyYXMHCLYTZNISTL-UHFFFAOYSA-N
XLogP1.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide (CID 42953143) is N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide is CCc1c(C(=O)NCC2CCS(=O)(=O)C2)cnn1-c1ccc(C)cc1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is YXMHCLYTZNISTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-17-16(11-20-21(17)15-6-4-13(2)5-7-15)18(22)19-10-14-8-9-25(23,24)12-14/h4-7,11,14H,3,8-10,12H2,1-2H3,(H,19,22).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42953143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).