diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate

C14H21N3O4 — CID 144845659

IUPACdiethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nn(CC2(N)CC2)c1C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-4-20-12(18)10-9(3)16-17(8-14(15)6-7-14)11(10)13(19)21-5-2/h4-8,15H2,1-3H3
InChIKeyOJKQYKKFEGTWHD-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.04
Rot. Bonds6

About diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate

diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate (PubChem CID 144845659) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
PubChem CID144845659
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namediethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nn(CC2(N)CC2)c1C(=O)OCC
InChIInChI=1S/C14H21N3O4/c1-4-20-12(18)10-9(3)16-17(8-14(15)6-7-14)11(10)13(19)21-5-2/h4-8,15H2,1-3H3
InChIKeyOJKQYKKFEGTWHD-UHFFFAOYSA-N
XLogP1.04
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
CID 126703724
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
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 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135372990
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
CID 99975546
ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
CID 171800500
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
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

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate (CID 144845659) is diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate is CCOC(=O)c1c(C)nn(CC2(N)CC2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate?
The InChIKey is OJKQYKKFEGTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-20-12(18)10-9(3)16-17(8-14(15)6-7-14)11(10)13(19)21-5-2/h4-8,15H2,1-3H3.
What are the key properties of diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate?
diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 144845659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).