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

C30H27N5O2 — CID 44640179

IUPAC[4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1
InChIInChI=1S/C30H27N5O2/c1-37-27-15-9-8-14-24(27)26-20-28-31-25(22-10-4-2-5-11-22)21-29(35(28)32-26)33-16-18-34(19-17-33)30(36)23-12-6-3-7-13-23/h2-15,20-21H,16-19H2,1H3
InChIKeyBZLDFUFEBYUZHY-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.03
Rot. Bonds5

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

[4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 44640179) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
PubChem CID44640179
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name[4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1
InChIInChI=1S/C30H27N5O2/c1-37-27-15-9-8-14-24(27)26-20-28-31-25(22-10-4-2-5-11-22)21-29(35(28)32-26)33-16-18-34(19-17-33)30(36)23-12-6-3-7-13-23/h2-15,20-21H,16-19H2,1H3
InChIKeyBZLDFUFEBYUZHY-UHFFFAOYSA-N
XLogP5.03
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone (CID 44640179) is [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone is COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccccc4)CC3)n2n1.
What is the InChIKey of [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is BZLDFUFEBYUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-37-27-15-9-8-14-24(27)26-20-28-31-25(22-10-4-2-5-11-22)21-29(35(28)32-26)33-16-18-34(19-17-33)30(36)23-12-6-3-7-13-23/h2-15,20-21H,16-19H2,1H3.
What are the key properties of [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone?
[4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 489.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 44640179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).