dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate

C27H21N3O5 — CID 13010247

IUPACdimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)N2c3ccccc3C(c3ccccc3)=NC12
InChIInChI=1S/C27H21N3O5/c1-34-26(32)21-23(27(33)35-2)30(25(31)18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)22(28-24(21)29)17-11-5-3-6-12-17/h3-16,24H,1-2H3
InChIKeyGRGTVHVNOGIISK-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.34
Rot. Bonds4

About dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate

dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate (PubChem CID 13010247) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate
PubChem CID13010247
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Namedimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)N2c3ccccc3C(c3ccccc3)=NC12
InChIInChI=1S/C27H21N3O5/c1-34-26(32)21-23(27(33)35-2)30(25(31)18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)22(28-24(21)29)17-11-5-3-6-12-17/h3-16,24H,1-2H3
InChIKeyGRGTVHVNOGIISK-UHFFFAOYSA-N
XLogP3.34
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate (CID 13010247) is dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(C(=O)c2ccccc2)N2c3ccccc3C(c3ccccc3)=NC12.
What is the InChIKey of dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate?
The InChIKey is GRGTVHVNOGIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-34-26(32)21-23(27(33)35-2)30(25(31)18-13-7-4-8-14-18)29-20-16-10-9-15-19(20)22(28-24(21)29)17-11-5-3-6-12-17/h3-16,24H,1-2H3.
What are the key properties of dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate?
dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate has a molecular weight of 467.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzoyl-5-phenyl-3aH-pyrazolo[1,5-a]quinazoline-2,3-dicarboxylate is sourced from PubChem (CID 13010247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).