2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

C27H25N3O3 — CID 17198626

IUPAC2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)CC(/C=C/c1ccccc1)C3
InChIInChI=1S/C27H25N3O3/c1-32-17-23-26(20-10-12-21(33-2)13-11-20)27-28-16-22-24(30(27)29-23)14-19(15-25(22)31)9-8-18-6-4-3-5-7-18/h3-13,16,19H,14-15,17H2,1-2H3/b9-8+
InChIKeyWKSNDAZUMOFOJB-CMDGGOBGSA-N
MW439.52 g/mol
LogP5.01
Rot. Bonds6

About 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (PubChem CID 17198626) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
PubChem CID17198626
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)CC(/C=C/c1ccccc1)C3
InChIInChI=1S/C27H25N3O3/c1-32-17-23-26(20-10-12-21(33-2)13-11-20)27-28-16-22-24(30(27)29-23)14-19(15-25(22)31)9-8-18-6-4-3-5-7-18/h3-13,16,19H,14-15,17H2,1-2H3/b9-8+
InChIKeyWKSNDAZUMOFOJB-CMDGGOBGSA-N
XLogP5.01
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (CID 17198626) is 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)CC(/C=C/c1ccccc1)C3.
What is the InChIKey of 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The InChIKey is WKSNDAZUMOFOJB-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-32-17-23-26(20-10-12-21(33-2)13-11-20)27-28-16-22-24(30(27)29-23)14-19(15-25(22)31)9-8-18-6-4-3-5-7-18/h3-13,16,19H,14-15,17H2,1-2H3/b9-8+.
What are the key properties of 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one has a molecular weight of 439.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 17198626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).