5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H29N3O3 — CID 171439850

IUPAC5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H29N3O3/c1-3-4-19-36-20-25-26(22-15-17-24(35-2)18-16-22)30(34)33-29(31-25)27(21-11-7-5-8-12-21)28(32-33)23-13-9-6-10-14-23/h5-18,32H,3-4,19-20H2,1-2H3
InChIKeyWZVOZBVCTUVHDS-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.35
Rot. Bonds9

About 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171439850) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID171439850
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H29N3O3/c1-3-4-19-36-20-25-26(22-15-17-24(35-2)18-16-22)30(34)33-29(31-25)27(21-11-7-5-8-12-21)28(32-33)23-13-9-6-10-14-23/h5-18,32H,3-4,19-20H2,1-2H3
InChIKeyWZVOZBVCTUVHDS-UHFFFAOYSA-N
XLogP6.35
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171439850) is 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(OC)cc1.
What is the InChIKey of 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WZVOZBVCTUVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-3-4-19-36-20-25-26(22-15-17-24(35-2)18-16-22)30(34)33-29(31-25)27(21-11-7-5-8-12-21)28(32-33)23-13-9-6-10-14-23/h5-18,32H,3-4,19-20H2,1-2H3.
What are the key properties of 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 479.58 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).