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

C30H30BrN3O3 — CID 3469746

IUPACmethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C30H30BrN3O3/c1-18-25(29(36)37-4)26(27-23(32-18)14-30(2,3)15-24(27)35)22-17-34(16-19-10-12-21(31)13-11-19)33-28(22)20-8-6-5-7-9-20/h5-13,17,26,32H,14-16H2,1-4H3
InChIKeyOZXDNXAHLNPMSE-UHFFFAOYSA-N
MW560.49 g/mol
LogP6.14
Rot. Bonds5

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

methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3469746) has the molecular formula C30H30BrN3O3 and a molecular weight of 560.49 g/mol. Its IUPAC name is methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3469746
Molecular FormulaC30H30BrN3O3
Molecular Weight560.49 g/mol
Exact Mass559.15
IUPAC Namemethyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C30H30BrN3O3/c1-18-25(29(36)37-4)26(27-23(32-18)14-30(2,3)15-24(27)35)22-17-34(16-19-10-12-21(31)13-11-19)33-28(22)20-8-6-5-7-9-20/h5-13,17,26,32H,14-16H2,1-4H3
InChIKeyOZXDNXAHLNPMSE-UHFFFAOYSA-N
XLogP6.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3380750
methyl 4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3631803
Diethyl 4-[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4157462
methyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4556133
Dimethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988504
Ethyl 2-amino-6-[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 52948846
Dimethyl 4-[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 56653836
bis(2-methoxyethyl) 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2874284
diallyl 4-(3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3667756
Diethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 123461192
Diisopropyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-YL]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 4403155
4-[1-[(4-Bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2-imino-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-3-carbonitrile
CID 145923186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3469746) is methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is OZXDNXAHLNPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O3/c1-18-25(29(36)37-4)26(27-23(32-18)14-30(2,3)15-24(27)35)22-17-34(16-19-10-12-21(31)13-11-19)33-28(22)20-8-6-5-7-9-20/h5-13,17,26,32H,14-16H2,1-4H3.
What are the key properties of methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 560.49 g/mol, XLogP of 6.14, 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]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).