ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate

C12H16N4O2 — CID 116630147

IUPACethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1Cn1ccnc1C
InChIInChI=1S/C12H16N4O2/c1-4-18-12(17)10-7-14-15(3)11(10)8-16-6-5-13-9(16)2/h5-7H,4,8H2,1-3H3
InChIKeyIHROBFYMQMAIIF-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.15
Rot. Bonds4

About ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate (PubChem CID 116630147) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
PubChem CID116630147
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1Cn1ccnc1C
InChIInChI=1S/C12H16N4O2/c1-4-18-12(17)10-7-14-15(3)11(10)8-16-6-5-13-9(16)2/h5-7H,4,8H2,1-3H3
InChIKeyIHROBFYMQMAIIF-UHFFFAOYSA-N
XLogP1.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[(2-oxo-3-propylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630397
ethyl 1-methyl-5-[(2-oxo-1,3-thiazol-3-yl)methyl]pyrazole-4-carboxylate
CID 116630304
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630256
ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
CID 116631707
ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate (CID 116630147) is ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1Cn1ccnc1C.
What is the InChIKey of ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is IHROBFYMQMAIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-18-12(17)10-7-14-15(3)11(10)8-16-6-5-13-9(16)2/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116630147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).