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

C20H33N5O3 — CID 78318934

IUPACethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3CNC(C)=O)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-3-28-20(27)24-11-4-5-17(7-14-24)23-12-8-18(9-13-23)25-19(6-10-22-25)15-21-16(2)26/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3,(H,21,26)
InChIKeyUJWGLJAHYBKPBV-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.17
Rot. Bonds5

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

ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318934) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318934
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Nameethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3CNC(C)=O)CC2)CC1
InChIInChI=1S/C20H33N5O3/c1-3-28-20(27)24-11-4-5-17(7-14-24)23-12-8-18(9-13-23)25-19(6-10-22-25)15-21-16(2)26/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3,(H,21,26)
InChIKeyUJWGLJAHYBKPBV-UHFFFAOYSA-N
XLogP2.17
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(5-bromopyrazol-1-yl)piperidin-1-yl]azepane-1-carboxylate;ethylcyclopropane;ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 159013225
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-[4-(4-methoxypyridazin-3-yl)piperidin-1-yl]azepane-1-carboxylate
CID 78318316
ethyl 4-[4-[2-(fluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 118604292
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999
ethyl 4-[4-(3-methoxy-4-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78319058
ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318147
ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 78318255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318934) is ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3CNC(C)=O)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is UJWGLJAHYBKPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-3-28-20(27)24-11-4-5-17(7-14-24)23-12-8-18(9-13-23)25-19(6-10-22-25)15-21-16(2)26/h6,10,17-18H,3-5,7-9,11-15H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).