2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C24H23ClN6O — CID 51347906

IUPAC2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESClc1ccccc1-n1ncnc1-n1cc2c(n1)-c1cc(C3CCNCC3)ccc1OCC2
InChIInChI=1S/C24H23ClN6O/c25-20-3-1-2-4-21(20)31-24(27-15-28-31)30-14-18-9-12-32-22-6-5-17(13-19(22)23(18)29-30)16-7-10-26-11-8-16/h1-6,13-16,26H,7-12H2
InChIKeyLHWZZFRWMTXPKX-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.18
Rot. Bonds3

About 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 51347906) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID51347906
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESClc1ccccc1-n1ncnc1-n1cc2c(n1)-c1cc(C3CCNCC3)ccc1OCC2
InChIInChI=1S/C24H23ClN6O/c25-20-3-1-2-4-21(20)31-24(27-15-28-31)30-14-18-9-12-32-22-6-5-17(13-19(22)23(18)29-30)16-7-10-26-11-8-16/h1-6,13-16,26H,7-12H2
InChIKeyLHWZZFRWMTXPKX-UHFFFAOYSA-N
XLogP4.18
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 51347906) is 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is Clc1ccccc1-n1ncnc1-n1cc2c(n1)-c1cc(C3CCNCC3)ccc1OCC2.
What is the InChIKey of 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is LHWZZFRWMTXPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-3-1-2-4-21(20)31-24(27-15-28-31)30-14-18-9-12-32-22-6-5-17(13-19(22)23(18)29-30)16-7-10-26-11-8-16/h1-6,13-16,26H,7-12H2.
What are the key properties of 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 446.94 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 51347906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).