ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate

C14H22N2O4 — CID 139414238

IUPACethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(CCC2(C)OCCO2)c1C
InChIInChI=1S/C14H22N2O4/c1-5-18-13(17)12-10(2)15-16(11(12)3)7-6-14(4)19-8-9-20-14/h5-9H2,1-4H3
InChIKeyMPWGEKPWDGYBKV-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate (PubChem CID 139414238) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
PubChem CID139414238
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(CCC2(C)OCCO2)c1C
InChIInChI=1S/C14H22N2O4/c1-5-18-13(17)12-10(2)15-16(11(12)3)7-6-14(4)19-8-9-20-14/h5-9H2,1-4H3
InChIKeyMPWGEKPWDGYBKV-UHFFFAOYSA-N
XLogP1.83
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135372990
diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
CID 144845659
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
CID 164523037
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
CID 99975546
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 62726492
ethyl 1-carbamimidoyl-3,5-dimethylpyrazole-4-carboxylate;hydrochloride
CID 19382721
ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 51039584
ethyl 2,7-dimethyl-5-oxopyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 13166083
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 120814052
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate (CID 139414238) is ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(CCC2(C)OCCO2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate?
The InChIKey is MPWGEKPWDGYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-18-13(17)12-10(2)15-16(11(12)3)7-6-14(4)19-8-9-20-14/h5-9H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139414238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).