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

C32H28N4O2 — CID 171439853

IUPAC5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C32H28N4O2/c1-2-3-19-38-21-27-28(25-16-17-26-24(20-25)15-10-18-33-26)32(37)36-31(34-27)29(22-11-6-4-7-12-22)30(35-36)23-13-8-5-9-14-23/h4-18,20,35H,2-3,19,21H2,1H3
InChIKeyMVEQQPNRRLLSEW-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.89
Rot. Bonds8

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

5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171439853) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID171439853
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C32H28N4O2/c1-2-3-19-38-21-27-28(25-16-17-26-24(20-25)15-10-18-33-26)32(37)36-31(34-27)29(22-11-6-4-7-12-22)30(35-36)23-13-8-5-9-14-23/h4-18,20,35H,2-3,19,21H2,1H3
InChIKeyMVEQQPNRRLLSEW-UHFFFAOYSA-N
XLogP6.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171439853) is 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCCCOCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.
What is the InChIKey of 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MVEQQPNRRLLSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-2-3-19-38-21-27-28(25-16-17-26-24(20-25)15-10-18-33-26)32(37)36-31(34-27)29(22-11-6-4-7-12-22)30(35-36)23-13-8-5-9-14-23/h4-18,20,35H,2-3,19,21H2,1H3.
What are the key properties of 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 500.60 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).