2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

C24H23N5O2 — CID 169018032

IUPAC2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H23N5O2/c1-3-20-14-22(30)27-24(26-20)29-21(13-16(2)28-29)25-15-17-9-11-19(12-10-17)23(31)18-7-5-4-6-8-18/h4-14,25H,3,15H2,1-2H3,(H,26,27,30)
InChIKeyMVSGHQYFYNTDMH-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.67
Rot. Bonds7

About 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 169018032) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID169018032
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H23N5O2/c1-3-20-14-22(30)27-24(26-20)29-21(13-16(2)28-29)25-15-17-9-11-19(12-10-17)23(31)18-7-5-4-6-8-18/h4-14,25H,3,15H2,1-2H3,(H,26,27,30)
InChIKeyMVSGHQYFYNTDMH-UHFFFAOYSA-N
XLogP3.67
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-(hydroxymethyl)benzamide
CID 156672559
2-benzylsulfanyl-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 135753119
2-[5-[(2,5-dimethylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 169018035
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-methoxybenzamide
CID 135753062
3-(dimethylamino)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 136636843
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 135753066
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 135731872
2-(3,4-dimethoxyphenyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 135731875
(2R)-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-2-phenylbutanamide
CID 135551420
4-(dimethylsulfamoyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135731876
4-chloro-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]butanamide
CID 135753051
4-fluoro-N-[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]benzamide
CID 135753227

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 169018032) is 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is MVSGHQYFYNTDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-20-14-22(30)27-24(26-20)29-21(13-16(2)28-29)25-15-17-9-11-19(12-10-17)23(31)18-7-5-4-6-8-18/h4-14,25H,3,15H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 413.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-benzoylphenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).