1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine

C19H23FN6 — CID 53192111

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESCc1nn(C)cc1CN1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C19H23FN6/c1-13-16(10-25(2)24-13)12-26-9-3-4-15(11-26)19-21-18(22-23-19)14-5-7-17(20)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyPLQUQNDHKNWJKZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.03
Rot. Bonds4

About 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine

1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 53192111) has the molecular formula C19H23FN6 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID53192111
Molecular FormulaC19H23FN6
Molecular Weight354.43 g/mol
Exact Mass354.20
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESCc1nn(C)cc1CN1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C19H23FN6/c1-13-16(10-25(2)24-13)12-26-9-3-4-15(11-26)19-21-18(22-23-19)14-5-7-17(20)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,22,23)
InChIKeyPLQUQNDHKNWJKZ-UHFFFAOYSA-N
XLogP3.03
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine (CID 53192111) is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine is Cc1nn(C)cc1CN1CCCC(c2nc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is PLQUQNDHKNWJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6/c1-13-16(10-25(2)24-13)12-26-9-3-4-15(11-26)19-21-18(22-23-19)14-5-7-17(20)8-6-14/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 354.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 53192111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).