N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide

C18H21N3O3S — CID 94014326

IUPACN-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C2CC2)[nH]n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c22-18(17-10-16(19-20-17)14-6-7-14)21(11-13-4-2-1-3-5-13)15-8-9-25(23,24)12-15/h1-5,10,14-15H,6-9,11-12H2,(H,19,20)/t15-/m0/s1
InChIKeyLEOAHEJSXHNHQE-HNNXBMFYSA-N
MW359.45 g/mol
LogP2.12
Rot. Bonds5

About N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide

N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 94014326) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID94014326
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C2CC2)[nH]n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c22-18(17-10-16(19-20-17)14-6-7-14)21(11-13-4-2-1-3-5-13)15-8-9-25(23,24)12-15/h1-5,10,14-15H,6-9,11-12H2,(H,19,20)/t15-/m0/s1
InChIKeyLEOAHEJSXHNHQE-HNNXBMFYSA-N
XLogP2.12
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide
CID 99935162
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-benzyl-3-(difluoromethoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 8781850
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide (CID 94014326) is N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide is O=C(c1cc(C2CC2)[nH]n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is LEOAHEJSXHNHQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(17-10-16(19-20-17)14-6-7-14)21(11-13-4-2-1-3-5-13)15-8-9-25(23,24)12-15/h1-5,10,14-15H,6-9,11-12H2,(H,19,20)/t15-/m0/s1.
What are the key properties of N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide?
N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 94014326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).