3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol

C18H22ClFN2O2 — CID 163538569

IUPAC3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol
SMILESCc1c2c(nn1-c1cc(OC(C)C(C)O)c(Cl)cc1F)CCCC2
InChIInChI=1S/C18H22ClFN2O2/c1-10-13-6-4-5-7-16(13)21-22(10)17-9-18(14(19)8-15(17)20)24-12(3)11(2)23/h8-9,11-12,23H,4-7H2,1-3H3
InChIKeyDZCNQKXAJHLGBC-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.00
Rot. Bonds4

About 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol

3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol (PubChem CID 163538569) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol
PubChem CID163538569
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol
SMILESCc1c2c(nn1-c1cc(OC(C)C(C)O)c(Cl)cc1F)CCCC2
InChIInChI=1S/C18H22ClFN2O2/c1-10-13-6-4-5-7-16(13)21-22(10)17-9-18(14(19)8-15(17)20)24-12(3)11(2)23/h8-9,11-12,23H,4-7H2,1-3H3
InChIKeyDZCNQKXAJHLGBC-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate
CID 19745697
3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole
CID 70461309
2-[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]cyclopentan-1-ol
CID 142699112
3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66016707
2-(4-chloro-3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydroindazole
CID 21219462
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-6-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 10926600
5-[[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenoxy]methyl]-5-methyl-3-(2-nitrophenyl)-4H-1,2-oxazole
CID 21201296
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
(2S)-2-[2,4-dichloro-5-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]phenoxy]propanoic acid
CID 68712793
3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 66016704
(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547605
3-chloro-2-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydroindazole
CID 14625290

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol?
The IUPAC name of 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol (CID 163538569) is 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol is Cc1c2c(nn1-c1cc(OC(C)C(C)O)c(Cl)cc1F)CCCC2.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol?
The InChIKey is DZCNQKXAJHLGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-10-13-6-4-5-7-16(13)21-22(10)17-9-18(14(19)8-15(17)20)24-12(3)11(2)23/h8-9,11-12,23H,4-7H2,1-3H3.
What are the key properties of 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol?
3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol has a molecular weight of 352.84 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)phenoxy]butan-2-ol is sourced from PubChem (CID 163538569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).