ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate

C14H22N4O2 — CID 116632429

IUPACethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CC2CNCC2C1
InChIInChI=1S/C14H22N4O2/c1-3-20-14(19)12-6-16-17(2)13(12)9-18-7-10-4-15-5-11(10)8-18/h6,10-11,15H,3-5,7-9H2,1-2H3
InChIKeyGHNWHNIHQSPIKF-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.25
Rot. Bonds4

About ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate

ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 116632429) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
PubChem CID116632429
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CC2CNCC2C1
InChIInChI=1S/C14H22N4O2/c1-3-20-14(19)12-6-16-17(2)13(12)9-18-7-10-4-15-5-11(10)8-18/h6,10-11,15H,3-5,7-9H2,1-2H3
InChIKeyGHNWHNIHQSPIKF-UHFFFAOYSA-N
XLogP0.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632264
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
CID 116631707
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103
ethyl 5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116631883
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
(3aR,6aS)-5-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846045
ethyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631256

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate (CID 116632429) is ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CC2CNCC2C1.
What is the InChIKey of ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is GHNWHNIHQSPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-20-14(19)12-6-16-17(2)13(12)9-18-7-10-4-15-5-11(10)8-18/h6,10-11,15H,3-5,7-9H2,1-2H3.
What are the key properties of ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116632429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).