6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C29H19BrClN5O2 — CID 4522253

IUPAC6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C29H19BrClN5O2/c30-20-12-15-25-23(16-20)28(19-6-2-1-3-7-19)33-29(32-25)35-27(22-8-4-5-9-24(22)31)17-26(34-35)18-10-13-21(14-11-18)36(37)38/h1-16,27H,17H2
InChIKeyJWWAJIIEXINAQD-UHFFFAOYSA-N
MW584.86 g/mol
LogP7.98
Rot. Bonds5

About 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 4522253) has the molecular formula C29H19BrClN5O2 and a molecular weight of 584.86 g/mol. Its IUPAC name is 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
PubChem CID4522253
Molecular FormulaC29H19BrClN5O2
Molecular Weight584.86 g/mol
Exact Mass583.04
IUPAC Name6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESO=[N+]([O-])c1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C29H19BrClN5O2/c30-20-12-15-25-23(16-20)28(19-6-2-1-3-7-19)33-29(32-25)35-27(22-8-4-5-9-24(22)31)17-26(34-35)18-10-13-21(14-11-18)36(37)38/h1-16,27H,17H2
InChIKeyJWWAJIIEXINAQD-UHFFFAOYSA-N
XLogP7.98
TPSA84.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.86
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The IUPAC name of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 4522253) is 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.
What is the SMILES notation for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The canonical SMILES for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is O=[N+]([O-])c1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Br)ccc4n3)C(c3ccccc3Cl)C2)cc1.
What is the InChIKey of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The InChIKey is JWWAJIIEXINAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrClN5O2/c30-20-12-15-25-23(16-20)28(19-6-2-1-3-7-19)33-29(32-25)35-27(22-8-4-5-9-24(22)31)17-26(34-35)18-10-13-21(14-11-18)36(37)38/h1-16,27H,17H2.
What are the key properties of 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 584.86 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 4522253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).