1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone

C30H26ClN5O — CID 45105082

IUPAC1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C30H26ClN5O/c31-25-13-7-12-24(19-25)27-20-28-32-26(23-10-5-2-6-11-23)21-29(36(28)33-27)34-14-16-35(17-15-34)30(37)18-22-8-3-1-4-9-22/h1-13,19-21H,14-18H2
InChIKeyPAAZVCXDMQPMQC-UHFFFAOYSA-N
MW508.03 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 45105082) has the molecular formula C30H26ClN5O and a molecular weight of 508.03 g/mol. Its IUPAC name is 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID45105082
Molecular FormulaC30H26ClN5O
Molecular Weight508.03 g/mol
Exact Mass507.18
IUPAC Name1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C30H26ClN5O/c31-25-13-7-12-24(19-25)27-20-28-32-26(23-10-5-2-6-11-23)21-29(36(28)33-27)34-14-16-35(17-15-34)30(37)18-22-8-3-1-4-9-22/h1-13,19-21H,14-18H2
InChIKeyPAAZVCXDMQPMQC-UHFFFAOYSA-N
XLogP5.61
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone (CID 45105082) is 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1.
What is the InChIKey of 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is PAAZVCXDMQPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O/c31-25-13-7-12-24(19-25)27-20-28-32-26(23-10-5-2-6-11-23)21-29(36(28)33-27)34-14-16-35(17-15-34)30(37)18-22-8-3-1-4-9-22/h1-13,19-21H,14-18H2.
What are the key properties of 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 508.03 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 45105082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).