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

C18H21ClN6 — CID 91832881

IUPAC4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCc1nc(CN2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)n[nH]1
InChIInChI=1S/C18H21ClN6/c1-12-20-18(24-21-12)11-25-8-6-13(7-9-25)16-10-17(23-22-16)14-4-2-3-5-15(14)19/h2-5,10,13H,6-9,11H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyJRPGIXNNZOLFGZ-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.54
Rot. Bonds4

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

4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 91832881) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID91832881
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCc1nc(CN2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)n[nH]1
InChIInChI=1S/C18H21ClN6/c1-12-20-18(24-21-12)11-25-8-6-13(7-9-25)16-10-17(23-22-16)14-4-2-3-5-15(14)19/h2-5,10,13H,6-9,11H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyJRPGIXNNZOLFGZ-UHFFFAOYSA-N
XLogP3.54
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine (CID 91832881) is 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine is Cc1nc(CN2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)n[nH]1.
What is the InChIKey of 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is JRPGIXNNZOLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-12-20-18(24-21-12)11-25-8-6-13(7-9-25)16-10-17(23-22-16)14-4-2-3-5-15(14)19/h2-5,10,13H,6-9,11H2,1H3,(H,22,23)(H,20,21,24).
What are the key properties of 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine?
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 356.86 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 91832881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).