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

C14H18N4O3 — CID 135876322

IUPACmethyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C14H18N4O3/c1-8-7-12(19)16-14(15-8)18-10(3)11(9(2)17-18)5-6-13(20)21-4/h7H,5-6H2,1-4H3,(H,15,16,19)
InChIKeyWPWKCLSWBWKQPN-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.99
Rot. Bonds4

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

methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate (PubChem CID 135876322) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate
PubChem CID135876322
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C14H18N4O3/c1-8-7-12(19)16-14(15-8)18-10(3)11(9(2)17-18)5-6-13(20)21-4/h7H,5-6H2,1-4H3,(H,15,16,19)
InChIKeyWPWKCLSWBWKQPN-UHFFFAOYSA-N
XLogP0.99
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanoic acid
CID 135876318
3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)-N-isobutylpropanamide
CID 135885916
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
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
methyl 3-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoate
CID 136036405
ethyl 1-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanoyl)piperidine-4-carboxylate
CID 135885876
3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)-N-(3-isopropoxypropyl)propanamide
CID 135885917
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(2-methoxyethyl)propanamide
CID 137249777
ethyl 2-[3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoylamino]acetate
CID 137249800
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 137251632
Methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate
CID 53945941
Methyl 3-(1-carbamimidoyl-3,5-dimethylpyrazol-4-yl)propanoate;hydrochloride
CID 67780984

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate (CID 135876322) is methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2nc(C)cc(=O)[nH]2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate?
The InChIKey is WPWKCLSWBWKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8-7-12(19)16-14(15-8)18-10(3)11(9(2)17-18)5-6-13(20)21-4/h7H,5-6H2,1-4H3,(H,15,16,19).
What are the key properties of methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate has a molecular weight of 290.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 135876322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).