1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol

C29H24Cl2FN5O — CID 11671172

IUPAC1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESCc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H24Cl2FN5O/c1-18-33-27-25(19-6-10-21(30)11-7-19)26(23-4-2-3-5-24(23)31)35-37(27)28(34-18)36-16-14-29(38,15-17-36)20-8-12-22(32)13-9-20/h2-13,38H,14-17H2,1H3
InChIKeyHQHJBLPSFFLAQL-UHFFFAOYSA-N
MW548.45 g/mol
LogP6.70
Rot. Bonds4

About 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol

1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol (PubChem CID 11671172) has the molecular formula C29H24Cl2FN5O and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol
PubChem CID11671172
Molecular FormulaC29H24Cl2FN5O
Molecular Weight548.45 g/mol
Exact Mass547.13
IUPAC Name1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESCc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H24Cl2FN5O/c1-18-33-27-25(19-6-10-21(30)11-7-19)26(23-4-2-3-5-24(23)31)35-37(27)28(34-18)36-16-14-29(38,15-17-36)20-8-12-22(32)13-9-20/h2-13,38H,14-17H2,1H3
InChIKeyHQHJBLPSFFLAQL-UHFFFAOYSA-N
XLogP6.70
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol (CID 11671172) is 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol is Cc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The InChIKey is HQHJBLPSFFLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O/c1-18-33-27-25(19-6-10-21(30)11-7-19)26(23-4-2-3-5-24(23)31)35-37(27)28(34-18)36-16-14-29(38,15-17-36)20-8-12-22(32)13-9-20/h2-13,38H,14-17H2,1H3.
What are the key properties of 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol?
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol has a molecular weight of 548.45 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-4-(4-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 11671172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).