[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C28H32FN5O2 — CID 91247122

IUPAC[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)=Nc3ccnn32)cc1
InChIInChI=1S/C28H32FN5O2/c1-3-4-19-36-24-11-5-21(6-12-24)27-26(20(2)31-25-13-14-30-34(25)27)28(35)33-17-15-32(16-18-33)23-9-7-22(29)8-10-23/h5-14,26-27H,3-4,15-19H2,1-2H3
InChIKeyJUUSRTLEGCSDSI-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.86
Rot. Bonds7

About [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 91247122) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID91247122
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)=Nc3ccnn32)cc1
InChIInChI=1S/C28H32FN5O2/c1-3-4-19-36-24-11-5-21(6-12-24)27-26(20(2)31-25-13-14-30-34(25)27)28(35)33-17-15-32(16-18-33)23-9-7-22(29)8-10-23/h5-14,26-27H,3-4,15-19H2,1-2H3
InChIKeyJUUSRTLEGCSDSI-UHFFFAOYSA-N
XLogP4.86
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 91247122) is [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CCCCOc1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)=Nc3ccnn32)cc1.
What is the InChIKey of [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is JUUSRTLEGCSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-3-4-19-36-24-11-5-21(6-12-24)27-26(20(2)31-25-13-14-30-34(25)27)28(35)33-17-15-32(16-18-33)23-9-7-22(29)8-10-23/h5-14,26-27H,3-4,15-19H2,1-2H3.
What are the key properties of [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 489.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91247122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).