N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

C18H20ClN3O3S — CID 121067475

IUPACN-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H20ClN3O3S/c1-11-5-6-12(19)9-16(11)20-18(23)17-14-3-2-4-15(14)21-22(17)13-7-8-26(24,25)10-13/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,20,23)
InChIKeyMSXKQTBDDDNNQP-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.95
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (PubChem CID 121067475) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
PubChem CID121067475
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H20ClN3O3S/c1-11-5-6-12(19)9-16(11)20-18(23)17-14-3-2-4-15(14)21-22(17)13-7-8-26(24,25)10-13/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,20,23)
InChIKeyMSXKQTBDDDNNQP-UHFFFAOYSA-N
XLogP2.95
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
N-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067480
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-sulfamoylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378322
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
N-(5-chloro-2-methylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351765
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
(4-benzylpiperidin-1-yl)-[2-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 27378345
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (CID 121067475) is N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The InChIKey is MSXKQTBDDDNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-11-5-6-12(19)9-16(11)20-18(23)17-14-3-2-4-15(14)21-22(17)13-7-8-26(24,25)10-13/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,20,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 121067475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).