3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole

C19H21Cl2FN2OS — CID 19807725

IUPAC3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESFc1cc(Cl)c(OCC2CCCSC2)cc1-n1nc2c(c1Cl)CCCC2
InChIInChI=1S/C19H21Cl2FN2OS/c20-14-8-15(22)17(9-18(14)25-10-12-4-3-7-26-11-12)24-19(21)13-5-1-2-6-16(13)23-24/h8-9,12H,1-7,10-11H2
InChIKeyCDAWERBYHFGAKJ-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.72
Rot. Bonds4

About 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole

3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole (PubChem CID 19807725) has the molecular formula C19H21Cl2FN2OS and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole
PubChem CID19807725
Molecular FormulaC19H21Cl2FN2OS
Molecular Weight415.36 g/mol
Exact Mass414.07
IUPAC Name3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESFc1cc(Cl)c(OCC2CCCSC2)cc1-n1nc2c(c1Cl)CCCC2
InChIInChI=1S/C19H21Cl2FN2OS/c20-14-8-15(22)17(9-18(14)25-10-12-4-3-7-26-11-12)24-19(21)13-5-1-2-6-16(13)23-24/h8-9,12H,1-7,10-11H2
InChIKeyCDAWERBYHFGAKJ-UHFFFAOYSA-N
XLogP5.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole (CID 19807725) is 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole is Fc1cc(Cl)c(OCC2CCCSC2)cc1-n1nc2c(c1Cl)CCCC2.
What is the InChIKey of 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is CDAWERBYHFGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2OS/c20-14-8-15(22)17(9-18(14)25-10-12-4-3-7-26-11-12)24-19(21)13-5-1-2-6-16(13)23-24/h8-9,12H,1-7,10-11H2.
What are the key properties of 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 415.36 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 19807725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).