diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate

C15H24N2O4 — CID 103972554

IUPACdiethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccn(C(C)C)n1)C(=O)OCC
InChIInChI=1S/C15H24N2O4/c1-6-20-13(18)15(5,14(19)21-7-2)10-12-8-9-17(16-12)11(3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyZCEOWRZQFDVVCV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.14
Rot. Bonds7

About diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate

diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate (PubChem CID 103972554) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
PubChem CID103972554
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namediethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1ccn(C(C)C)n1)C(=O)OCC
InChIInChI=1S/C15H24N2O4/c1-6-20-13(18)15(5,14(19)21-7-2)10-12-8-9-17(16-12)11(3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyZCEOWRZQFDVVCV-UHFFFAOYSA-N
XLogP2.14
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-[(1-methylpyrazol-3-yl)methyl]propanedioate
CID 103972610
3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
CID 103973541
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707
2,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64770980
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367
2-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 64772112
4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 116600015
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861
ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 107344799
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate (CID 103972554) is diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate is CCOC(=O)C(C)(Cc1ccn(C(C)C)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate?
The InChIKey is ZCEOWRZQFDVVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-6-20-13(18)15(5,14(19)21-7-2)10-12-8-9-17(16-12)11(3)4/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate?
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate has a molecular weight of 296.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 103972554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).