methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate

C10H14N2O3 — CID 79583747

IUPACmethyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cnn(C)c1C
InChIInChI=1S/C10H14N2O3/c1-7-8(6-11-12(7)2)9(13)4-5-10(14)15-3/h6H,4-5H2,1-3H3
InChIKeyWABFTGDHVZNHTI-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.86
Rot. Bonds4

About methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate

methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate (PubChem CID 79583747) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate
PubChem CID79583747
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cnn(C)c1C
InChIInChI=1S/C10H14N2O3/c1-7-8(6-11-12(7)2)9(13)4-5-10(14)15-3/h6H,4-5H2,1-3H3
InChIKeyWABFTGDHVZNHTI-UHFFFAOYSA-N
XLogP0.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(1,5-dimethylpyrazol-4-yl)butan-1-one
CID 82408297
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoate
CID 113344254
methyl 2-chloro-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]propanoate
CID 103492895
methyl 2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 22196471
1-(1,5-dimethylpyrazol-4-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 105116318
1-(1,5-dimethylpyrazol-4-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063336
N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62665555
1-(1,5-dimethylpyrazol-4-yl)-2-ethylbutan-1-one
CID 105117461
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoate
CID 55008401
methyl 4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342092

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate (CID 79583747) is methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cnn(C)c1C.
What is the InChIKey of methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate?
The InChIKey is WABFTGDHVZNHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7-8(6-11-12(7)2)9(13)4-5-10(14)15-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate?
methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate has a molecular weight of 210.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 79583747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).