ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate

C14H20N2O2 — CID 51039584

IUPACethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
SMILESC/C=C1/c2c(C(=O)OCC)c(C)nn2CC1(C)C
InChIInChI=1S/C14H20N2O2/c1-6-10-12-11(13(17)18-7-2)9(3)15-16(12)8-14(10,4)5/h6H,7-8H2,1-5H3/b10-6-
InChIKeyXRVBLWSFKNTXGH-POHAHGRESA-N
MW248.33 g/mol
LogP2.81
Rot. Bonds2

About ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate

ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate (PubChem CID 51039584) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
PubChem CID51039584
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate
SMILESC/C=C1/c2c(C(=O)OCC)c(C)nn2CC1(C)C
InChIInChI=1S/C14H20N2O2/c1-6-10-12-11(13(17)18-7-2)9(3)15-16(12)8-14(10,4)5/h6H,7-8H2,1-5H3/b10-6-
InChIKeyXRVBLWSFKNTXGH-POHAHGRESA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136556805
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
CID 99975546
ethyl 5-amino-1-[(2E,4E)-hexa-2,4-dienoyl]-3-methylpyrazole-4-carboxylate
CID 110461234
diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
CID 144845659
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
CID 139414238
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
CID 23039896
diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
CID 126703724

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The IUPAC name of ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate (CID 51039584) is ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate is C/C=C1/c2c(C(=O)OCC)c(C)nn2CC1(C)C.
What is the InChIKey of ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
The InChIKey is XRVBLWSFKNTXGH-POHAHGRESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-6-10-12-11(13(17)18-7-2)9(3)15-16(12)8-14(10,4)5/h6H,7-8H2,1-5H3/b10-6-.
What are the key properties of ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate?
ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-ethylidene-2,5,5-trimethyl-6H-pyrrolo[2,1-e]pyrazole-3-carboxylate is sourced from PubChem (CID 51039584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).