ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H21BrN4O3 — CID 5112931

IUPACethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c1-3-31-22(29)19-14(2)25-23(30)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,30)
InChIKeyQPXYASPKOYSENP-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.49
Rot. Bonds5

About ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5112931) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5112931
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Nameethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN4O3/c1-3-31-22(29)19-14(2)25-23(30)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,30)
InChIKeyQPXYASPKOYSENP-UHFFFAOYSA-N
XLogP4.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2873275
Ethyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 2369370
methyl 4-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917795
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
Ethyl 4-(1,3-diphenyl-1H-pyrazol-4-YL)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2856808
2-methoxyethyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3391411
ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2872915
methyl 4-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2911791
methyl 4-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2912545
methyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2913031
methyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3807737
Diethyl 4-[3-(4-bromophenyl)-1-phenyl-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4157462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5112931) is ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QPXYASPKOYSENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-3-31-22(29)19-14(2)25-23(30)26-21(19)18-13-28(17-7-5-4-6-8-17)27-20(18)15-9-11-16(24)12-10-15/h4-13,21H,3H2,1-2H3,(H2,25,26,30).
What are the key properties of ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 481.35 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5112931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).