1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

C18H21FN6 — CID 99829138

IUPAC1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESFc1ccc(Cn2cc(CN3CCC(n4cncn4)CC3)cn2)cc1
InChIInChI=1S/C18H21FN6/c19-17-3-1-15(2-4-17)11-24-12-16(9-21-24)10-23-7-5-18(6-8-23)25-14-20-13-22-25/h1-4,9,12-14,18H,5-8,10-11H2
InChIKeyFRCMLUXJPAZUHL-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.50
Rot. Bonds5

About 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine

1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (PubChem CID 99829138) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
PubChem CID99829138
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
SMILESFc1ccc(Cn2cc(CN3CCC(n4cncn4)CC3)cn2)cc1
InChIInChI=1S/C18H21FN6/c19-17-3-1-15(2-4-17)11-24-12-16(9-21-24)10-23-7-5-18(6-8-23)25-14-20-13-22-25/h1-4,9,12-14,18H,5-8,10-11H2
InChIKeyFRCMLUXJPAZUHL-UHFFFAOYSA-N
XLogP2.50
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine (CID 99829138) is 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is Fc1ccc(Cn2cc(CN3CCC(n4cncn4)CC3)cn2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is FRCMLUXJPAZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c19-17-3-1-15(2-4-17)11-24-12-16(9-21-24)10-23-7-5-18(6-8-23)25-14-20-13-22-25/h1-4,9,12-14,18H,5-8,10-11H2.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine?
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 340.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 99829138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).