5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

C26H21Cl2N5O3 — CID 166610892

IUPAC5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc2nc(Cl)nc(Nc3cccc(C4=NN(C=O)C(c5ccc(Cl)cc5)C4)c3)c2cc1OC
InChIInChI=1S/C26H21Cl2N5O3/c1-35-23-11-19-21(13-24(23)36-2)30-26(28)31-25(19)29-18-5-3-4-16(10-18)20-12-22(33(14-34)32-20)15-6-8-17(27)9-7-15/h3-11,13-14,22H,12H2,1-2H3,(H,29,30,31)
InChIKeyFWKORWJIRDXKSI-UHFFFAOYSA-N
MW522.39 g/mol
LogP6.00
Rot. Bonds7

About 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 166610892) has the molecular formula C26H21Cl2N5O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID166610892
Molecular FormulaC26H21Cl2N5O3
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc2nc(Cl)nc(Nc3cccc(C4=NN(C=O)C(c5ccc(Cl)cc5)C4)c3)c2cc1OC
InChIInChI=1S/C26H21Cl2N5O3/c1-35-23-11-19-21(13-24(23)36-2)30-26(28)31-25(19)29-18-5-3-4-16(10-18)20-12-22(33(14-34)32-20)15-6-8-17(27)9-7-15/h3-11,13-14,22H,12H2,1-2H3,(H,29,30,31)
InChIKeyFWKORWJIRDXKSI-UHFFFAOYSA-N
XLogP6.00
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 166610892) is 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is COc1cc2nc(Cl)nc(Nc3cccc(C4=NN(C=O)C(c5ccc(Cl)cc5)C4)c3)c2cc1OC.
What is the InChIKey of 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is FWKORWJIRDXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3/c1-35-23-11-19-21(13-24(23)36-2)30-26(28)31-25(19)29-18-5-3-4-16(10-18)20-12-22(33(14-34)32-20)15-6-8-17(27)9-7-15/h3-11,13-14,22H,12H2,1-2H3,(H,29,30,31).
What are the key properties of 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 522.39 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-3-(4-chlorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 166610892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).