methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate

C10H14N2O3 — CID 83834748

IUPACmethyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nn1CC=O
InChIInChI=1S/C10H14N2O3/c1-7(2)8-6-9(10(14)15-3)12(11-8)4-5-13/h5-7H,4H2,1-3H3
InChIKeyBMRYABFXGKCDRB-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.99
Rot. Bonds4

About methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate

methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 83834748) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID83834748
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nn1CC=O
InChIInChI=1S/C10H14N2O3/c1-7(2)8-6-9(10(14)15-3)12(11-8)4-5-13/h5-7H,4H2,1-3H3
InChIKeyBMRYABFXGKCDRB-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
CID 164718842
1-(2-methoxyethyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82284276
methyl 2-[5-methyl-1-(2-oxoethyl)pyrazol-3-yl]acetate
CID 89214887
ethane;1-ethyl-N-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 176998703
(2-methoxycyclopentyl) 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 75485125
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 97249049
1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 71161746
methyl (E)-5-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pent-2-enoate
CID 146099959
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate (CID 83834748) is methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate is COC(=O)c1cc(C(C)C)nn1CC=O.
What is the InChIKey of methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is BMRYABFXGKCDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(2)8-6-9(10(14)15-3)12(11-8)4-5-13/h5-7H,4H2,1-3H3.
What are the key properties of methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate?
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 83834748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).