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

C18H20ClN3O4S — CID 27378314

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1Cl
InChIInChI=1S/C18H20ClN3O4S/c1-26-16-6-5-11(9-14(16)19)20-18(23)17-13-3-2-4-15(13)21-22(17)12-7-8-27(24,25)10-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyHGBJSSUJNCPOFD-GFCCVEGCSA-N
MW409.90 g/mol
LogP2.65
Rot. Bonds4

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

N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (PubChem CID 27378314) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
PubChem CID27378314
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1Cl
InChIInChI=1S/C18H20ClN3O4S/c1-26-16-6-5-11(9-14(16)19)20-18(23)17-13-3-2-4-15(13)21-22(17)12-7-8-27(24,25)10-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyHGBJSSUJNCPOFD-GFCCVEGCSA-N
XLogP2.65
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.65
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
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-sulfamoylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378322
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378298
N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067498
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 109001681
methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
CID 17015943

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (CID 27378314) is N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is COc1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The InChIKey is HGBJSSUJNCPOFD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-26-16-6-5-11(9-14(16)19)20-18(23)17-13-3-2-4-15(13)21-22(17)12-7-8-27(24,25)10-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 27378314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).