ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate

C17H23N5O4 — CID 137249800

IUPACethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H23N5O4/c1-5-26-16(25)9-18-14(23)7-6-13-11(3)21-22(12(13)4)17-19-10(2)8-15(24)20-17/h8H,5-7,9H2,1-4H3,(H,18,23)(H,19,20,24)
InChIKeyLQNWCFLWMUBYFG-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.49
Rot. Bonds7

About ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate

ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate (PubChem CID 137249800) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate
PubChem CID137249800
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nameethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H23N5O4/c1-5-26-16(25)9-18-14(23)7-6-13-11(3)21-22(12(13)4)17-19-10(2)8-15(24)20-17/h8H,5-7,9H2,1-4H3,(H,18,23)(H,19,20,24)
InChIKeyLQNWCFLWMUBYFG-UHFFFAOYSA-N
XLogP0.49
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate with MolForge

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Related Compounds

2-(3,5-dimethyl-4-(3-oxo-3-(pyrrolidin-1-yl)propyl)-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
CID 136253211
2-[3,5-dimethyl-4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]pyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 136253209
2-(3,5-dimethyl-4-(3-(2-methylpiperidin-1-yl)-3-oxopropyl)-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
CID 136253210
N-cyclopentyl-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 137095027
methyl 3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanoate
CID 135876322
3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)-N-isobutylpropanamide
CID 135885916
3-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)propanamide
CID 135892780
methyl 1-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanoyl)piperidine-4-carboxylate
CID 135885877
2-(3,5-dimethyl-4-(3-(4-methylpiperazin-1-yl)-3-oxopropyl)-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
CID 135885879
2-(4-(3-(4-acetylpiperazin-1-yl)-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
CID 135885911
ethyl 1-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanoyl)piperidine-3-carboxylate
CID 136171714
N-cyclopentyl3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-pyrazolyl]propionamide
CID 136952221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate (CID 137249800) is ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C.
What is the InChIKey of ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate?
The InChIKey is LQNWCFLWMUBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-5-26-16(25)9-18-14(23)7-6-13-11(3)21-22(12(13)4)17-19-10(2)8-15(24)20-17/h8H,5-7,9H2,1-4H3,(H,18,23)(H,19,20,24).
What are the key properties of ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate?
ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate has a molecular weight of 361.40 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate is sourced from PubChem (CID 137249800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).