N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide

C19H25N3O3S — CID 99939004

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H25N3O3S/c1-3-10-22-15(2)18(12-20-22)19(23)21(13-16-7-5-4-6-8-16)17-9-11-26(24,25)14-17/h4-8,12,17H,3,9-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyDEVXINCXAZOUNV-KRWDZBQOSA-N
MW375.49 g/mol
LogP2.43
Rot. Bonds6

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 99939004) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
PubChem CID99939004
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H25N3O3S/c1-3-10-22-15(2)18(12-20-22)19(23)21(13-16-7-5-4-6-8-16)17-9-11-26(24,25)14-17/h4-8,12,17H,3,9-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyDEVXINCXAZOUNV-KRWDZBQOSA-N
XLogP2.43
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583
N-cyclopropyl-5-methyl-1-propyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 72884307
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
CID 51124307
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide (CID 99939004) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide is CCCn1ncc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is DEVXINCXAZOUNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-10-22-15(2)18(12-20-22)19(23)21(13-16-7-5-4-6-8-16)17-9-11-26(24,25)14-17/h4-8,12,17H,3,9-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 99939004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).