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

C30H25Cl2FN4O — CID 10053204

IUPAC1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESCc1cc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C30H25Cl2FN4O/c1-19-18-26(36-16-14-30(38,15-17-36)21-8-12-23(33)13-9-21)37-29(34-19)27(20-6-10-22(31)11-7-20)28(35-37)24-4-2-3-5-25(24)32/h2-13,18,38H,14-17H2,1H3
InChIKeyCLSCKLZFKDVBRC-UHFFFAOYSA-N
MW547.46 g/mol
LogP7.31
Rot. Bonds4

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

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol (PubChem CID 10053204) has the molecular formula C30H25Cl2FN4O and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
PubChem CID10053204
Molecular FormulaC30H25Cl2FN4O
Molecular Weight547.46 g/mol
Exact Mass546.14
IUPAC Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESCc1cc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C30H25Cl2FN4O/c1-19-18-26(36-16-14-30(38,15-17-36)21-8-12-23(33)13-9-21)37-29(34-19)27(20-6-10-22(31)11-7-20)28(35-37)24-4-2-3-5-25(24)32/h2-13,18,38H,14-17H2,1H3
InChIKeyCLSCKLZFKDVBRC-UHFFFAOYSA-N
XLogP7.31
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol (CID 10053204) is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol is Cc1cc(N2CCC(O)(c3ccc(F)cc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol?
The InChIKey is CLSCKLZFKDVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O/c1-19-18-26(36-16-14-30(38,15-17-36)21-8-12-23(33)13-9-21)37-29(34-19)27(20-6-10-22(31)11-7-20)28(35-37)24-4-2-3-5-25(24)32/h2-13,18,38H,14-17H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol?
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol has a molecular weight of 547.46 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 10053204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).