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

C29H24ClN5O — CID 44602407

IUPAC[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C29H24ClN5O/c30-24-13-7-12-23(18-24)26-19-27-31-25(21-8-3-1-4-9-21)20-28(35(27)32-26)33-14-16-34(17-15-33)29(36)22-10-5-2-6-11-22/h1-13,18-20H,14-17H2
InChIKeyWXHYFUVEJDZJNH-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.68
Rot. Bonds4

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

[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 44602407) has the molecular formula C29H24ClN5O and a molecular weight of 494.00 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
PubChem CID44602407
Molecular FormulaC29H24ClN5O
Molecular Weight494.00 g/mol
Exact Mass493.17
IUPAC Name[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIInChI=1S/C29H24ClN5O/c30-24-13-7-12-23(18-24)26-19-27-31-25(21-8-3-1-4-9-21)20-28(35(27)32-26)33-14-16-34(17-15-33)29(36)22-10-5-2-6-11-22/h1-13,18-20H,14-17H2
InChIKeyWXHYFUVEJDZJNH-UHFFFAOYSA-N
XLogP5.68
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone (CID 44602407) is [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1.
What is the InChIKey of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is WXHYFUVEJDZJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O/c30-24-13-7-12-23(18-24)26-19-27-31-25(21-8-3-1-4-9-21)20-28(35(27)32-26)33-14-16-34(17-15-33)29(36)22-10-5-2-6-11-22/h1-13,18-20H,14-17H2.
What are the key properties of [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 494.00 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 44602407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).