N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide

C16H19N3O4S — CID 42896627

IUPACN-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-18(13-8-9-24(21,22)11-13)16(20)15-14(23-2)10-19(17-15)12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyLBGZYUMTLJVJPP-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.14
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 42896627) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID42896627
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide
SMILESCOc1cn(-c2ccccc2)nc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-18(13-8-9-24(21,22)11-13)16(20)15-14(23-2)10-19(17-15)12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyLBGZYUMTLJVJPP-UHFFFAOYSA-N
XLogP1.14
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382553
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8724870
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-1-phenyl-4-propoxypyrazole-3-carboxamide
CID 138995998
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 40939310
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,5-trimethyl-1-phenylpyrrole-3-carboxamide
CID 37249177
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 71874055
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 38832867
[(1S,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95222959

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide (CID 42896627) is N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide is COc1cn(-c2ccccc2)nc1C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is LBGZYUMTLJVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18(13-8-9-24(21,22)11-13)16(20)15-14(23-2)10-19(17-15)12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 42896627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).