ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

C18H23N3O2 — CID 655848

IUPACethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyJOMGFWWPAHEISO-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.85
Rot. Bonds5

About ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate (PubChem CID 655848) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
PubChem CID655848
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyJOMGFWWPAHEISO-UHFFFAOYSA-N
XLogP2.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate (CID 655848) is ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cn[nH]c2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate?
The InChIKey is JOMGFWWPAHEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-21(11-9-15)13-16-12-19-20-17(16)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H,19,20).
What are the key properties of ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 655848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).