ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate

C12H18N4O3 — CID 116631707

IUPACethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCNC(=O)C1
InChIInChI=1S/C12H18N4O3/c1-3-19-12(18)9-6-14-15(2)10(9)7-16-5-4-13-11(17)8-16/h6H,3-5,7-8H2,1-2H3,(H,13,17)
InChIKeyWQWUEAPGJIVVKC-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.47
Rot. Bonds4

About ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate (PubChem CID 116631707) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
PubChem CID116631707
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nameethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCNC(=O)C1
InChIInChI=1S/C12H18N4O3/c1-3-19-12(18)9-6-14-15(2)10(9)7-16-5-4-13-11(17)8-16/h6H,3-5,7-8H2,1-2H3,(H,13,17)
InChIKeyWQWUEAPGJIVVKC-UHFFFAOYSA-N
XLogP-0.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429
ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 107405164
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324447
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632264
ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630147

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate (CID 116631707) is ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CCNC(=O)C1.
What is the InChIKey of ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is WQWUEAPGJIVVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-19-12(18)9-6-14-15(2)10(9)7-16-5-4-13-11(17)8-16/h6H,3-5,7-8H2,1-2H3,(H,13,17).
What are the key properties of ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).