3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile

C21H14FN3O2 — CID 137153035

IUPAC3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile
SMILES[2H]c1nn(-c2ccc(OCc3ccccc3)c(F)c2)c2cc(C#N)cc(O)c12
InChIInChI=1S/C21H14FN3O2/c22-18-10-16(6-7-21(18)27-13-14-4-2-1-3-5-14)25-19-8-15(11-23)9-20(26)17(19)12-24-25/h1-10,12,26H,13H2/i12D
InChIKeyZQRNJZRMFZRLEH-UQBWLURTSA-N
MW360.37 g/mol
LogP4.32
Rot. Bonds4

About 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile

3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile (PubChem CID 137153035) has the molecular formula C21H14FN3O2 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile.

Molecular Properties

Compound Name3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile
PubChem CID137153035
Molecular FormulaC21H14FN3O2
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile
SMILES[2H]c1nn(-c2ccc(OCc3ccccc3)c(F)c2)c2cc(C#N)cc(O)c12
InChIInChI=1S/C21H14FN3O2/c22-18-10-16(6-7-21(18)27-13-14-4-2-1-3-5-14)25-19-8-15(11-23)9-20(26)17(19)12-24-25/h1-10,12,26H,13H2/i12D
InChIKeyZQRNJZRMFZRLEH-UQBWLURTSA-N
XLogP4.32
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile?
The IUPAC name of 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile (CID 137153035) is 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile.
What is the SMILES notation for 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile?
The canonical SMILES for 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile is [2H]c1nn(-c2ccc(OCc3ccccc3)c(F)c2)c2cc(C#N)cc(O)c12.
What is the InChIKey of 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile?
The InChIKey is ZQRNJZRMFZRLEH-UQBWLURTSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-18-10-16(6-7-21(18)27-13-14-4-2-1-3-5-14)25-19-8-15(11-23)9-20(26)17(19)12-24-25/h1-10,12,26H,13H2/i12D.
What are the key properties of 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile?
3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile has a molecular weight of 360.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-(3-fluoro-4-phenylmethoxyphenyl)-4-hydroxyindazole-6-carbonitrile is sourced from PubChem (CID 137153035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).