1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C19H20F3N3O3S — CID 17015946

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)12-4-3-5-13(10-12)23-18(26)17-15-6-1-2-7-16(15)25(24-17)14-8-9-29(27,28)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,23,26)
InChIKeyHGRJDCVMFMFLTR-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.39
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 17015946) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID17015946
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)12-4-3-5-13(10-12)23-18(26)17-15-6-1-2-7-16(15)25(24-17)14-8-9-29(27,28)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,23,26)
InChIKeyHGRJDCVMFMFLTR-UHFFFAOYSA-N
XLogP3.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 17015946) is 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is HGRJDCVMFMFLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)12-4-3-5-13(10-12)23-18(26)17-15-6-1-2-7-16(15)25(24-17)14-8-9-29(27,28)11-14/h3-5,10,14H,1-2,6-9,11H2,(H,23,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 427.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 17015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).