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

C22H19N5O5 — CID 52945008

IUPACmethyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5/c1-13-18(21(28)32-2)20(24-22(29)23-13)17-12-26(15-6-4-3-5-7-15)25-19(17)14-8-10-16(11-9-14)27(30)31/h3-12,20H,1-2H3,(H2,23,24,29)
InChIKeyWBULQFDOQQYADC-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.25
Rot. Bonds5

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

methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 52945008) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID52945008
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Namemethyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N5O5/c1-13-18(21(28)32-2)20(24-22(29)23-13)17-12-26(15-6-4-3-5-7-15)25-19(17)14-8-10-16(11-9-14)27(30)31/h3-12,20H,1-2H3,(H2,23,24,29)
InChIKeyWBULQFDOQQYADC-UHFFFAOYSA-N
XLogP3.25
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
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
propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41032456
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917472
methyl (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1284287
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
methyl (4R)-4-(2-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7572042
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 (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
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 52945008) is methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBULQFDOQQYADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-13-18(21(28)32-2)20(24-22(29)23-13)17-12-26(15-6-4-3-5-7-15)25-19(17)14-8-10-16(11-9-14)27(30)31/h3-12,20H,1-2H3,(H2,23,24,29).
What are the key properties of methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 433.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 52945008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).