ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate

C14H19N3O4 — CID 116630223

IUPACethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1C(=O)CCCCC1=O
InChIInChI=1S/C14H19N3O4/c1-3-21-14(20)10-8-15-16(2)11(10)9-17-12(18)6-4-5-7-13(17)19/h8H,3-7,9H2,1-2H3
InChIKeyGSUVGQWXLVMFLQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.03
Rot. Bonds4

About ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116630223) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116630223
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nameethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1C(=O)CCCCC1=O
InChIInChI=1S/C14H19N3O4/c1-3-21-14(20)10-8-15-16(2)11(10)9-17-12(18)6-4-5-7-13(17)19/h8H,3-7,9H2,1-2H3
InChIKeyGSUVGQWXLVMFLQ-UHFFFAOYSA-N
XLogP1.03
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 1-methyl-5-[(2-oxo-3-propylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630397
ethyl 1-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254
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
ethyl 1-methyl-5-[(2-oxo-1,3-thiazol-3-yl)methyl]pyrazole-4-carboxylate
CID 116630304
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 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630147

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate (CID 116630223) is ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1C(=O)CCCCC1=O.
What is the InChIKey of ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is GSUVGQWXLVMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-21-14(20)10-8-15-16(2)11(10)9-17-12(18)6-4-5-7-13(17)19/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116630223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).