N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide

C16H17F2N3OS — CID 23723499

IUPACN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-14-3-2-4-15-13(14)8-19-21(15)12-6-10(17)5-11(18)7-12/h5-8,14H,2-4,9H2,1H3,(H,20,22)
InChIKeyKHKJYVXDTNUJIK-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.01
Rot. Bonds4

About N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide

N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide (PubChem CID 23723499) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
PubChem CID23723499
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-14-3-2-4-15-13(14)8-19-21(15)12-6-10(17)5-11(18)7-12/h5-8,14H,2-4,9H2,1H3,(H,20,22)
InChIKeyKHKJYVXDTNUJIK-UHFFFAOYSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide (CID 23723499) is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide is CSCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
The InChIKey is KHKJYVXDTNUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-14-3-2-4-15-13(14)8-19-21(15)12-6-10(17)5-11(18)7-12/h5-8,14H,2-4,9H2,1H3,(H,20,22).
What are the key properties of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide?
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide has a molecular weight of 337.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 23723499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).