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

C18H20ClN3O3S — CID 121067473

IUPACN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H20ClN3O3S/c1-11-14(19)5-3-6-15(11)20-18(23)17-13-4-2-7-16(13)21-22(17)12-8-9-26(24,25)10-12/h3,5-6,12H,2,4,7-10H2,1H3,(H,20,23)
InChIKeyZXNVIQBCAADNHR-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.95
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (PubChem CID 121067473) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
PubChem CID121067473
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H20ClN3O3S/c1-11-14(19)5-3-6-15(11)20-18(23)17-13-4-2-7-16(13)21-22(17)12-8-9-26(24,25)10-12/h3,5-6,12H,2,4,7-10H2,1H3,(H,20,23)
InChIKeyZXNVIQBCAADNHR-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-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067475
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
N-(3-cyanophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067498
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378298
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-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
N-(3-chloro-2-methylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011354
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (CID 121067473) is N-(3-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-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is Cc1c(Cl)cccc1NC(=O)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The InChIKey is ZXNVIQBCAADNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-11-14(19)5-3-6-15(11)20-18(23)17-13-4-2-7-16(13)21-22(17)12-8-9-26(24,25)10-12/h3,5-6,12H,2,4,7-10H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
N-(3-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-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 121067473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).