ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate

C18H23N3O2 — CID 12665787

IUPACethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3ccccc3)n(C)n2)CC1
InChIInChI=1S/C18H23N3O2/c1-3-23-18(22)15-9-11-21(12-10-15)17-13-16(20(2)19-17)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyAGUPRYZXYSCAKJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.87
Rot. Bonds4

About ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate

ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate (PubChem CID 12665787) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate
PubChem CID12665787
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(-c3ccccc3)n(C)n2)CC1
InChIInChI=1S/C18H23N3O2/c1-3-23-18(22)15-9-11-21(12-10-15)17-13-16(20(2)19-17)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
InChIKeyAGUPRYZXYSCAKJ-UHFFFAOYSA-N
XLogP2.87
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate (CID 12665787) is ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-c3ccccc3)n(C)n2)CC1.
What is the InChIKey of ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate?
The InChIKey is AGUPRYZXYSCAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-18(22)15-9-11-21(12-10-15)17-13-16(20(2)19-17)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate?
ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-5-phenylpyrazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 12665787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).