1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol

C21H21FN6O — CID 22479764

IUPAC1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)CC1
InChIInChI=1S/C21H21FN6O/c22-15-4-1-13(2-5-15)20-17-11-14(3-6-18(17)24-26-20)21-23-19(25-27-21)12-28-9-7-16(29)8-10-28/h1-6,11,16,29H,7-10,12H2,(H,24,26)(H,23,25,27)
InChIKeyFEHMLFPRZDRXQV-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.11
Rot. Bonds4

About 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol

1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol (PubChem CID 22479764) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol
PubChem CID22479764
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)CC1
InChIInChI=1S/C21H21FN6O/c22-15-4-1-13(2-5-15)20-17-11-14(3-6-18(17)24-26-20)21-23-19(25-27-21)12-28-9-7-16(29)8-10-28/h1-6,11,16,29H,7-10,12H2,(H,24,26)(H,23,25,27)
InChIKeyFEHMLFPRZDRXQV-UHFFFAOYSA-N
XLogP3.11
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol (CID 22479764) is 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol is OC1CCN(Cc2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)CC1.
What is the InChIKey of 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol?
The InChIKey is FEHMLFPRZDRXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-15-4-1-13(2-5-15)20-17-11-14(3-6-18(17)24-26-20)21-23-19(25-27-21)12-28-9-7-16(29)8-10-28/h1-6,11,16,29H,7-10,12H2,(H,24,26)(H,23,25,27).
What are the key properties of 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol?
1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol has a molecular weight of 392.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 22479764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).