ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C19H32N4O3 — CID 78318871

IUPACethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3COC)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-3-26-19(24)22-11-4-5-16(7-14-22)21-12-8-17(9-13-21)23-18(15-25-2)6-10-20-23/h6,10,16-17H,3-5,7-9,11-15H2,1-2H3
InChIKeyOCNVOABBWIPKIG-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318871) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318871
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nameethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3COC)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-3-26-19(24)22-11-4-5-16(7-14-22)21-12-8-17(9-13-21)23-18(15-25-2)6-10-20-23/h6,10,16-17H,3-5,7-9,11-15H2,1-2H3
InChIKeyOCNVOABBWIPKIG-UHFFFAOYSA-N
XLogP2.68
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10030012, Example 12
CID 78318802
US10030012, Example 16
CID 78318806
4-[3-(2,2,2-Trifluoroethoxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 174515267
4-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]morpholine;hydrochloride
CID 54673632
4-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]morpholine
CID 54673633
1-[4-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]piperazin-1-yl]ethanone
CID 54673636
1-[4-[3-[(1-Cyclohexylpyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 54673637
1-[4-[4-[(1-Cyclohexylpyrazol-3-yl)methoxy]butyl]piperazin-1-yl]ethanone
CID 54673638
1-[4-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]piperazin-1-yl]propan-1-one
CID 54673654
1-[4-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 54673655
1-But-1-en-2-yl-4-[2-[(1-cyclohexylpyrazol-3-yl)methoxy]ethyl]piperazine
CID 70647802
1-[2-[(1-Cyclohexylpyrazol-3-yl)methoxy]ethyl]-4-(3-methylbut-1-en-2-yl)piperazine
CID 70647998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318871) is ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3COC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is OCNVOABBWIPKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-3-26-19(24)22-11-4-5-16(7-14-22)21-12-8-17(9-13-21)23-18(15-25-2)6-10-20-23/h6,10,16-17H,3-5,7-9,11-15H2,1-2H3.
What are the key properties of ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).