N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C18H20ClN3O3S — CID 17015945

IUPACN-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C18H20ClN3O3S/c19-12-4-3-5-13(10-12)20-18(23)17-15-6-1-2-7-16(15)22(21-17)14-8-9-26(24,25)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,20,23)
InChIKeyRFROXSUOLGXBFO-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.03
Rot. Bonds3

About N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 17015945) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID17015945
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C18H20ClN3O3S/c19-12-4-3-5-13(10-12)20-18(23)17-15-6-1-2-7-16(15)22(21-17)14-8-9-26(24,25)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,20,23)
InChIKeyRFROXSUOLGXBFO-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 17015945) is N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(Nc1cccc(Cl)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2.
What is the InChIKey of N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is RFROXSUOLGXBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-12-4-3-5-13(10-12)20-18(23)17-15-6-1-2-7-16(15)22(21-17)14-8-9-26(24,25)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 17015945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).