bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H28BrN3O4 — CID 3667756

IUPACbis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C30H28BrN3O4/c1-5-16-37-29(35)25-19(3)32-20(4)26(30(36)38-17-6-2)27(25)24-18-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h5-15,18,27,32H,1-2,16-17H2,3-4H3
InChIKeyQSNHXQMLDAFBAE-UHFFFAOYSA-N
MW574.48 g/mol
LogP5.99
Rot. Bonds9

About bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3667756) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3667756
Molecular FormulaC30H28BrN3O4
Molecular Weight574.48 g/mol
Exact Mass573.13
IUPAC Namebis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C30H28BrN3O4/c1-5-16-37-29(35)25-19(3)32-20(4)26(30(36)38-17-6-2)27(25)24-18-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h5-15,18,27,32H,1-2,16-17H2,3-4H3
InChIKeyQSNHXQMLDAFBAE-UHFFFAOYSA-N
XLogP5.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3667756) is bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QSNHXQMLDAFBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c1-5-16-37-29(35)25-19(3)32-20(4)26(30(36)38-17-6-2)27(25)24-18-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h5-15,18,27,32H,1-2,16-17H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 574.48 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3667756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).