N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H20ClN5O4S — CID 35338247

IUPACN-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1nonc1-c1ccc(Cl)cc1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C20H20ClN5O4S/c21-13-7-5-12(6-8-13)17-19(25-30-24-17)22-20(27)18-15-3-1-2-4-16(15)26(23-18)14-9-10-31(28,29)11-14/h5-8,14H,1-4,9-11H2,(H,22,25,27)/t14-/m0/s1
InChIKeyBHFVEBJOOGNJCC-AWEZNQCLSA-N
MW461.93 g/mol
LogP3.08
Rot. Bonds4

About N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 35338247) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID35338247
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC NameN-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1nonc1-c1ccc(Cl)cc1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C20H20ClN5O4S/c21-13-7-5-12(6-8-13)17-19(25-30-24-17)22-20(27)18-15-3-1-2-4-16(15)26(23-18)14-9-10-31(28,29)11-14/h5-8,14H,1-4,9-11H2,(H,22,25,27)/t14-/m0/s1
InChIKeyBHFVEBJOOGNJCC-AWEZNQCLSA-N
XLogP3.08
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
CID 17015943
1-(1,1-dioxothiolan-3-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110210589
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45148451
[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 56730892
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-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 35338247) is N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(Nc1nonc1-c1ccc(Cl)cc1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BHFVEBJOOGNJCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c21-13-7-5-12(6-8-13)17-19(25-30-24-17)22-20(27)18-15-3-1-2-4-16(15)26(23-18)14-9-10-31(28,29)11-14/h5-8,14H,1-4,9-11H2,(H,22,25,27)/t14-/m0/s1.
What are the key properties of N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 35338247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).