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

C18H18N4O3S — CID 121067498

IUPACN-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2c3c(nn2C2CCS(=O)(=O)C2)CCC3)c1
InChIInChI=1S/C18H18N4O3S/c19-10-12-3-1-4-13(9-12)20-18(23)17-15-5-2-6-16(15)21-22(17)14-7-8-26(24,25)11-14/h1,3-4,9,14H,2,5-8,11H2,(H,20,23)
InChIKeyAUCJXUOFEWWRJC-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.86
Rot. Bonds3

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

N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (PubChem CID 121067498) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
PubChem CID121067498
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2c3c(nn2C2CCS(=O)(=O)C2)CCC3)c1
InChIInChI=1S/C18H18N4O3S/c19-10-12-3-1-4-13(9-12)20-18(23)17-15-5-2-6-16(15)21-22(17)14-7-8-26(24,25)11-14/h1,3-4,9,14H,2,5-8,11H2,(H,20,23)
InChIKeyAUCJXUOFEWWRJC-UHFFFAOYSA-N
XLogP1.86
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067480
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378298
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067475
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765
N-(3-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109237328
2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
N-(3-cyanophenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzamide
CID 42363140
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766779

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (CID 121067498) is N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is N#Cc1cccc(NC(=O)c2c3c(nn2C2CCS(=O)(=O)C2)CCC3)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The InChIKey is AUCJXUOFEWWRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c19-10-12-3-1-4-13(9-12)20-18(23)17-15-5-2-6-16(15)21-22(17)14-7-8-26(24,25)11-14/h1,3-4,9,14H,2,5-8,11H2,(H,20,23).
What are the key properties of N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 121067498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).