1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid

C18H17BrN4O5 — CID 95384599

IUPAC1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)O
InChIInChI=1S/C18H17BrN4O5/c1-3-28-17(26)13-9(2)20-18(27)21-14(13)12-8-23(22-15(12)16(24)25)11-6-4-10(19)5-7-11/h4-8,14H,3H2,1-2H3,(H,24,25)(H2,20,21,27)/t14-/m1/s1
InChIKeyXQJAAMCWNPHNIG-CQSZACIVSA-N
MW449.26 g/mol
LogP2.52
Rot. Bonds5

About 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid

1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid (PubChem CID 95384599) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
PubChem CID95384599
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC Name1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)O
InChIInChI=1S/C18H17BrN4O5/c1-3-28-17(26)13-9(2)20-18(27)21-14(13)12-8-23(22-15(12)16(24)25)11-6-4-10(19)5-7-11/h4-8,14H,3H2,1-2H3,(H,24,25)(H2,20,21,27)/t14-/m1/s1
InChIKeyXQJAAMCWNPHNIG-CQSZACIVSA-N
XLogP2.52
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-1-(2-methylphenyl)pyrazole-3-carboxylic acid
CID 56730936
4-[(4R)-5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 95384603
ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51351227
ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41042737
ethyl 4-(1,4-diphenylpyrazol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 167781781
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41301004
ethyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3382350
ethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3763596
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid (CID 95384599) is 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)O.
What is the InChIKey of 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid?
The InChIKey is XQJAAMCWNPHNIG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c1-3-28-17(26)13-9(2)20-18(27)21-14(13)12-8-23(22-15(12)16(24)25)11-6-4-10(19)5-7-11/h4-8,14H,3H2,1-2H3,(H,24,25)(H2,20,21,27)/t14-/m1/s1.
What are the key properties of 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid?
1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid has a molecular weight of 449.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 95384599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).