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

C28H24N4O3 — CID 110847674

IUPACmethyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3/c1-18-25(27(33)35-2)26(30-28(34)29-18)21-13-15-22(16-14-21)32-24(20-11-7-4-8-12-20)17-23(31-32)19-9-5-3-6-10-19/h3-17,26H,1-2H3,(H2,29,30,34)
InChIKeyYHCSUQBVVZIRBH-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.01
Rot. Bonds5

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

methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847674) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847674
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Namemethyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H24N4O3/c1-18-25(27(33)35-2)26(30-28(34)29-18)21-13-15-22(16-14-21)32-24(20-11-7-4-8-12-20)17-23(31-32)19-9-5-3-6-10-19/h3-17,26H,1-2H3,(H2,29,30,34)
InChIKeyYHCSUQBVVZIRBH-UHFFFAOYSA-N
XLogP5.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
methyl 4-[4-[benzyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844818
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7745749
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
methyl (4S)-4-[4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691661
methyl (4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 697433
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3109177
1,3,5-triphenylpyrazole
CID 626614
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847674) is methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)NC1c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHCSUQBVVZIRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-18-25(27(33)35-2)26(30-28(34)29-18)21-13-15-22(16-14-21)32-24(20-11-7-4-8-12-20)17-23(31-32)19-9-5-3-6-10-19/h3-17,26H,1-2H3,(H2,29,30,34).
What are the key properties of methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).