3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide

C17H19N3O3S — CID 136565594

IUPAC3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2CC2)cc1C(=O)NC1CS(=O)(=O)Cc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-20-16(8-14(19-20)11-6-7-11)17(21)18-15-10-24(22,23)9-12-4-2-3-5-13(12)15/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyYCWZXUFUXSIUDM-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.70
Rot. Bonds3

About 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide

3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 136565594) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide
PubChem CID136565594
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C2CC2)cc1C(=O)NC1CS(=O)(=O)Cc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-20-16(8-14(19-20)11-6-7-11)17(21)18-15-10-24(22,23)9-12-4-2-3-5-13(12)15/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,18,21)
InChIKeyYCWZXUFUXSIUDM-UHFFFAOYSA-N
XLogP1.70
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 164939962
3-cyclopropyl-1-methyl-N-(2-methyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazole-5-carboxamide
CID 71689682
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
3-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-5-carboxamide
CID 27710537
1,3,5-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 45148404
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
6-cyclopropyl-1,3-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 45148429
2-[(3-cyclopropyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 155272214
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-phenylsulfanylethanone
CID 71471183
3-cyclopropyl-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 46963307
6-cyclopropyl-1-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 19617243
3-cyclopropyl-N-[1-(2-fluorophenyl)cyclopentyl]-1-methylpyrazole-5-carboxamide
CID 46963795

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide (CID 136565594) is 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide is Cn1nc(C2CC2)cc1C(=O)NC1CS(=O)(=O)Cc2ccccc21.
What is the InChIKey of 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is YCWZXUFUXSIUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-20-16(8-14(19-20)11-6-7-11)17(21)18-15-10-24(22,23)9-12-4-2-3-5-13(12)15/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,18,21).
What are the key properties of 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide?
3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 136565594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).