ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate

C16H25N3O2 — CID 141119281

IUPACethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1ccc(C=C2CCCNC2)n1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)7-3-4-10-19-11-8-15(18-19)12-14-6-5-9-17-13-14/h8,11-12,17H,2-7,9-10,13H2,1H3
InChIKeyIVXXXXASZRRUEV-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.38
Rot. Bonds7

About ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate

ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate (PubChem CID 141119281) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate
PubChem CID141119281
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1ccc(C=C2CCCNC2)n1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)7-3-4-10-19-11-8-15(18-19)12-14-6-5-9-17-13-14/h8,11-12,17H,2-7,9-10,13H2,1H3
InChIKeyIVXXXXASZRRUEV-UHFFFAOYSA-N
XLogP2.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]propanoate
CID 141119346
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
CID 23138985
ethyl 5-[5-(piperidin-2-ylidenemethyl)triazol-1-yl]pentanoate
CID 141119249
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
diethyl hexanedioate
CID 160747628
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
CID 171369976
ethyl 3-[3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanoate
CID 110459120
ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate
CID 63311296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate (CID 141119281) is ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate is CCOC(=O)CCCCn1ccc(C=C2CCCNC2)n1.
What is the InChIKey of ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate?
The InChIKey is IVXXXXASZRRUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-21-16(20)7-3-4-10-19-11-8-15(18-19)12-14-6-5-9-17-13-14/h8,11-12,17H,2-7,9-10,13H2,1H3.
What are the key properties of ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate?
ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate has a molecular weight of 291.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate is sourced from PubChem (CID 141119281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).