ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate

C23H31N3O3 — CID 2813190

IUPACethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3/c1-5-29-22(28)18-11-13-25(14-12-18)21(27)19-15-20(23(2,3)4)24-26(19)16-17-9-7-6-8-10-17/h6-10,15,18H,5,11-14,16H2,1-4H3
InChIKeyGCFHNJBIPJSOKX-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.64
Rot. Bonds5

About ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate (PubChem CID 2813190) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate
PubChem CID2813190
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3/c1-5-29-22(28)18-11-13-25(14-12-18)21(27)19-15-20(23(2,3)4)24-26(19)16-17-9-7-6-8-10-17/h6-10,15,18H,5,11-14,16H2,1-4H3
InChIKeyGCFHNJBIPJSOKX-UHFFFAOYSA-N
XLogP3.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate (CID 2813190) is ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is GCFHNJBIPJSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-29-22(28)18-11-13-25(14-12-18)21(27)19-15-20(23(2,3)4)24-26(19)16-17-9-7-6-8-10-17/h6-10,15,18H,5,11-14,16H2,1-4H3.
What are the key properties of ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2813190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).