[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate

C16H15Cl2FN2O2 — CID 19745697

IUPAC[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-2-15(22)23-14-8-13(11(19)7-10(14)17)21-16(18)9-5-3-4-6-12(9)20-21/h7-8H,2-6H2,1H3
InChIKeyWDVLYDHLQNDSBX-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.51
Rot. Bonds3

About [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate

[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate (PubChem CID 19745697) has the molecular formula C16H15Cl2FN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate
PubChem CID19745697
Molecular FormulaC16H15Cl2FN2O2
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H15Cl2FN2O2/c1-2-15(22)23-14-8-13(11(19)7-10(14)17)21-16(18)9-5-3-4-6-12(9)20-21/h7-8H,2-6H2,1H3
InChIKeyWDVLYDHLQNDSBX-UHFFFAOYSA-N
XLogP4.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole
CID 13373356
3-Chloro-2-(4-chloro-5-(difluoromethoxy)-2-fluorophenyl)-4,5,6,7-tetrahydroindazole
CID 184764
1H-Pyrazole, 4-chloro-1-(4-chloro-2-fluoro-5-(2-propynyloxy)phenyl)-3,5-dimethyl-
CID 184616
1-(2-Fluoro-4-chloro-5-isopropyloxyphenyl)-3,4,5-trimethylpyrazole
CID 13798234
3-Chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydroindazole
CID 13373354
3-chloro-2-[4-chloro-2-fluoro-5-(5,6-dihydro-2H-pyran-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole
CID 19807720
3-Chloro-2-[4-chloro-2-fluoro-5-(thian-3-ylmethoxy)phenyl]-4,5,6,7-tetrahydroindazole
CID 19807725
1H-Pyrazole, 4-chloro-1-(4-chloro-2-fluoro-5-(2-propynyloxy)phenyl)-3,5-diethyl-
CID 184619
1-(4-Chloro-2-fluoro-5-methoxyphenyl)-3,4,5-trimethylpyrazole
CID 13798262
1-[5-[(E)-but-2-enoxy]-4-chloro-2-fluorophenyl]-3,4,5-trimethylpyrazole
CID 76334298
2h-Indazole, 3-chloro-2-(2,4-dichloro-5-(difluoromethoxy)phenyl)-4,5,6,7-tetrahydro-
CID 184763
3-Chloro-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroindazole
CID 184766

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate?
The IUPAC name of [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate (CID 19745697) is [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate.
What is the SMILES notation for [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate?
The canonical SMILES for [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate is CCC(=O)Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate?
The InChIKey is WDVLYDHLQNDSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2O2/c1-2-15(22)23-14-8-13(11(19)7-10(14)17)21-16(18)9-5-3-4-6-12(9)20-21/h7-8H,2-6H2,1H3.
What are the key properties of [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate?
[2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate has a molecular weight of 357.21 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-fluorophenyl] propanoate is sourced from PubChem (CID 19745697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).