2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde

C17H9Cl2N3O2 — CID 135383107

IUPAC2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2Cl)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C17H9Cl2N3O2/c18-9-5-6-10(13(19)7-9)15-12(8-23)16-20-14-4-2-1-3-11(14)17(24)22(16)21-15/h1-8,21H
InChIKeyNPDDXAYMPNFBLK-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.96
Rot. Bonds2

About 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde

2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde (PubChem CID 135383107) has the molecular formula C17H9Cl2N3O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde
PubChem CID135383107
Molecular FormulaC17H9Cl2N3O2
Molecular Weight358.18 g/mol
Exact Mass357.01
IUPAC Name2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccc(Cl)cc2Cl)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C17H9Cl2N3O2/c18-9-5-6-10(13(19)7-9)15-12(8-23)16-20-14-4-2-1-3-11(14)17(24)22(16)21-15/h1-8,21H
InChIKeyNPDDXAYMPNFBLK-UHFFFAOYSA-N
XLogP3.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde?
The IUPAC name of 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde (CID 135383107) is 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde?
The canonical SMILES for 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde is O=Cc1c(-c2ccc(Cl)cc2Cl)[nH]n2c(=O)c3ccccc3nc12.
What is the InChIKey of 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde?
The InChIKey is NPDDXAYMPNFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N3O2/c18-9-5-6-10(13(19)7-9)15-12(8-23)16-20-14-4-2-1-3-11(14)17(24)22(16)21-15/h1-8,21H.
What are the key properties of 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde?
2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde has a molecular weight of 358.18 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbaldehyde is sourced from PubChem (CID 135383107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).