ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate

C13H20N4O3 — CID 116632103

IUPACethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCNC(=O)CC1
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)10-8-15-16(2)11(10)9-17-6-4-12(18)14-5-7-17/h8H,3-7,9H2,1-2H3,(H,14,18)
InChIKeyYNAJFMYATBQRAL-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.08
Rot. Bonds4

About ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate (PubChem CID 116632103) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
PubChem CID116632103
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCNC(=O)CC1
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)10-8-15-16(2)11(10)9-17-6-4-12(18)14-5-7-17/h8H,3-7,9H2,1-2H3,(H,14,18)
InChIKeyYNAJFMYATBQRAL-UHFFFAOYSA-N
XLogP-0.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
CID 116631707
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 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
ethyl 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1-methylpyrazole-4-carboxylate
CID 116632429
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
3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324447
ethyl 1-methyl-5-[(2-oxo-3-propylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630397
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate (CID 116632103) is ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CCNC(=O)CC1.
What is the InChIKey of ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is YNAJFMYATBQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-20-13(19)10-8-15-16(2)11(10)9-17-6-4-12(18)14-5-7-17/h8H,3-7,9H2,1-2H3,(H,14,18).
What are the key properties of ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of -0.08, 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-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116632103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).