ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate

C15H25N3O3 — CID 107405164

IUPACethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H25N3O3/c1-4-21-14(19)12-10-16-17(3)13(12)11-18-8-5-6-15(2,20)7-9-18/h10,20H,4-9,11H2,1-3H3
InChIKeyVIUZJDMGXOBQNO-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.33
Rot. Bonds4

About ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 107405164) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID107405164
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H25N3O3/c1-4-21-14(19)12-10-16-17(3)13(12)11-18-8-5-6-15(2,20)7-9-18/h10,20H,4-9,11H2,1-3H3
InChIKeyVIUZJDMGXOBQNO-UHFFFAOYSA-N
XLogP1.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-1-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324447
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-[(5-oxo-1,4-diazepan-1-yl)methyl]pyrazole-4-carboxylate
CID 116632103
ethyl 5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116632162
ethyl 1-methyl-5-[(3-oxopiperazin-1-yl)methyl]pyrazole-4-carboxylate
CID 116631707
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 5-[(2,7-dioxoazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116630223
ethyl 1-methyl-5-[[(1-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylate
CID 116631047
ethyl 1-methyl-5-[[(1-methylcyclobutyl)methylamino]methyl]pyrazole-4-carboxylate
CID 114107897

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate (CID 107405164) is ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CN1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is VIUZJDMGXOBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-21-14(19)12-10-16-17(3)13(12)11-18-8-5-6-15(2,20)7-9-18/h10,20H,4-9,11H2,1-3H3.
What are the key properties of ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 107405164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).