methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H21BrN4O3 — CID 1284287

IUPACmethyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c1-14-19(22(29)31-3)21(25-23(30)27(14)2)18-13-28(17-7-5-4-6-8-17)26-20(18)15-9-11-16(24)12-10-15/h4-13,21H,1-3H3,(H,25,30)/t21-/m1/s1
InChIKeyMZQINIWXGQUTQK-OAQYLSRUSA-N
MW481.35 g/mol
LogP4.44
Rot. Bonds4

About methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1284287) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1284287
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Namemethyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c1-14-19(22(29)31-3)21(25-23(30)27(14)2)18-13-28(17-7-5-4-6-8-17)26-20(18)15-9-11-16(24)12-10-15/h4-13,21H,1-3H3,(H,25,30)/t21-/m1/s1
InChIKeyMZQINIWXGQUTQK-OAQYLSRUSA-N
XLogP4.44
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3,4-dimethyl-6-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4037283
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52945008
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537992
methyl 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 603381
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46839013
methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8862812
ethyl 4-(1,3-diphenylpyrazol-4-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 21178583

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1284287) is methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MZQINIWXGQUTQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-14-19(22(29)31-3)21(25-23(30)27(14)2)18-13-28(17-7-5-4-6-8-17)26-20(18)15-9-11-16(24)12-10-15/h4-13,21H,1-3H3,(H,25,30)/t21-/m1/s1.
What are the key properties of methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 481.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1284287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).