[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C18H19FN6O — CID 53192471

IUPAC[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H19FN6O/c1-24-15(6-9-20-24)18(26)25-10-7-13(8-11-25)17-21-16(22-23-17)12-2-4-14(19)5-3-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,21,22,23)
InChIKeyZYBJTLMPVCVGSH-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.36
Rot. Bonds3

About [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 53192471) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID53192471
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1
InChIInChI=1S/C18H19FN6O/c1-24-15(6-9-20-24)18(26)25-10-7-13(8-11-25)17-21-16(22-23-17)12-2-4-14(19)5-3-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,21,22,23)
InChIKeyZYBJTLMPVCVGSH-UHFFFAOYSA-N
XLogP2.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 53192471) is [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC(c2nc(-c3ccc(F)cc3)n[nH]2)CC1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is ZYBJTLMPVCVGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-24-15(6-9-20-24)18(26)25-10-7-13(8-11-25)17-21-16(22-23-17)12-2-4-14(19)5-3-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,21,22,23).
What are the key properties of [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 354.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 53192471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).