methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H26BrN3O3 — CID 3631803

IUPACmethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-17-24(28(34)35-2)25(26-22(30-17)9-6-10-23(26)33)21-16-32(15-18-11-13-20(29)14-12-18)31-27(21)19-7-4-3-5-8-19/h3-5,7-8,11-14,16,25,30H,6,9-10,15H2,1-2H3
InChIKeyHEPBEJIBQZEQBU-UHFFFAOYSA-N
MW532.44 g/mol
LogP5.50
Rot. Bonds5

About methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3631803) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3631803
Molecular FormulaC28H26BrN3O3
Molecular Weight532.44 g/mol
Exact Mass531.12
IUPAC Namemethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-17-24(28(34)35-2)25(26-22(30-17)9-6-10-23(26)33)21-16-32(15-18-11-13-20(29)14-12-18)31-27(21)19-7-4-3-5-8-19/h3-5,7-8,11-14,16,25,30H,6,9-10,15H2,1-2H3
InChIKeyHEPBEJIBQZEQBU-UHFFFAOYSA-N
XLogP5.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3631803) is methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HEPBEJIBQZEQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-17-24(28(34)35-2)25(26-22(30-17)9-6-10-23(26)33)21-16-32(15-18-11-13-20(29)14-12-18)31-27(21)19-7-4-3-5-8-19/h3-5,7-8,11-14,16,25,30H,6,9-10,15H2,1-2H3.
What are the key properties of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 532.44 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3631803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).