3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole

C19H19Cl2FN2O2 — CID 19807720

IUPAC3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole
SMILESFc1cc(Cl)c(OCC2=CCCOC2)cc1-n1nc2c(c1Cl)CCCC2
InChIInChI=1S/C19H19Cl2FN2O2/c20-14-8-15(22)17(9-18(14)26-11-12-4-3-7-25-10-12)24-19(21)13-5-1-2-6-16(13)23-24/h4,8-9H,1-3,5-7,10-11H2
InChIKeyOIAMDOORGZVPBR-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.92
Rot. Bonds4

About 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole

3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole (PubChem CID 19807720) has the molecular formula C19H19Cl2FN2O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole
PubChem CID19807720
Molecular FormulaC19H19Cl2FN2O2
Molecular Weight397.28 g/mol
Exact Mass396.08
IUPAC Name3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole
SMILESFc1cc(Cl)c(OCC2=CCCOC2)cc1-n1nc2c(c1Cl)CCCC2
InChIInChI=1S/C19H19Cl2FN2O2/c20-14-8-15(22)17(9-18(14)26-11-12-4-3-7-25-10-12)24-19(21)13-5-1-2-6-16(13)23-24/h4,8-9H,1-3,5-7,10-11H2
InChIKeyOIAMDOORGZVPBR-UHFFFAOYSA-N
XLogP4.92
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole (CID 19807720) is 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole is Fc1cc(Cl)c(OCC2=CCCOC2)cc1-n1nc2c(c1Cl)CCCC2.
What is the InChIKey of 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is OIAMDOORGZVPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O2/c20-14-8-15(22)17(9-18(14)26-11-12-4-3-7-25-10-12)24-19(21)13-5-1-2-6-16(13)23-24/h4,8-9H,1-3,5-7,10-11H2.
What are the key properties of 3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole?
3-chloro-2-[4-chloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 397.28 g/mol, XLogP of 4.92, 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-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)-2-fluorophenyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 19807720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).