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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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).