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

C18H19FN6O — CID 53192235

IUPAC[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H19FN6O/c1-24-15(8-9-20-24)18(26)25-10-2-3-13(11-25)17-21-16(22-23-17)12-4-6-14(19)7-5-12/h4-9,13H,2-3,10-11H2,1H3,(H,21,22,23)
InChIKeySHMQELYCYVLZAA-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.36
Rot. Bonds3

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

[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 53192235) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID53192235
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name[3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H19FN6O/c1-24-15(8-9-20-24)18(26)25-10-2-3-13(11-25)17-21-16(22-23-17)12-4-6-14(19)7-5-12/h4-9,13H,2-3,10-11H2,1H3,(H,21,22,23)
InChIKeySHMQELYCYVLZAA-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 [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 53192235) is [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is SHMQELYCYVLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-24-15(8-9-20-24)18(26)25-10-2-3-13(11-25)17-21-16(22-23-17)12-4-6-14(19)7-5-12/h4-9,13H,2-3,10-11H2,1H3,(H,21,22,23).
What are the key properties of [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[3-[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 [3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 53192235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).