4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C32H28ClN5 — CID 71906214

IUPAC4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C(c3ccc(N(C)C)cc3)C2)c1
InChIInChI=1S/C32H28ClN5/c1-21-8-7-11-24(18-21)29-20-30(22-12-15-26(16-13-22)37(2)3)38(36-29)32-34-28-17-14-25(33)19-27(28)31(35-32)23-9-5-4-6-10-23/h4-19,30H,20H2,1-3H3
InChIKeyOISDQASRUBSYFE-UHFFFAOYSA-N
MW518.06 g/mol
LogP7.68
Rot. Bonds5

About 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 71906214) has the molecular formula C32H28ClN5 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID71906214
Molecular FormulaC32H28ClN5
Molecular Weight518.06 g/mol
Exact Mass517.20
IUPAC Name4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C(c3ccc(N(C)C)cc3)C2)c1
InChIInChI=1S/C32H28ClN5/c1-21-8-7-11-24(18-21)29-20-30(22-12-15-26(16-13-22)37(2)3)38(36-29)32-34-28-17-14-25(33)19-27(28)31(35-32)23-9-5-4-6-10-23/h4-19,30H,20H2,1-3H3
InChIKeyOISDQASRUBSYFE-UHFFFAOYSA-N
XLogP7.68
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 71906214) is 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is Cc1cccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C(c3ccc(N(C)C)cc3)C2)c1.
What is the InChIKey of 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is OISDQASRUBSYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5/c1-21-8-7-11-24(18-21)29-20-30(22-12-15-26(16-13-22)37(2)3)38(36-29)32-34-28-17-14-25(33)19-27(28)31(35-32)23-9-5-4-6-10-23/h4-19,30H,20H2,1-3H3.
What are the key properties of 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 518.06 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-4-phenylquinazolin-2-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 71906214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).