ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate

C26H37N3O3 — CID 46097768

IUPACethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C26H37N3O3/c1-8-32-24(31)21-17-22(26(5,6)7)29(27-21)20-13-15-28(16-14-20)23(30)18-9-11-19(12-10-18)25(2,3)4/h9-12,17,20H,8,13-16H2,1-7H3
InChIKeyZLTDERYUSXHVKC-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.13
Rot. Bonds4

About ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46097768) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46097768
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Nameethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C26H37N3O3/c1-8-32-24(31)21-17-22(26(5,6)7)29(27-21)20-13-15-28(16-14-20)23(30)18-9-11-19(12-10-18)25(2,3)4/h9-12,17,20H,8,13-16H2,1-7H3
InChIKeyZLTDERYUSXHVKC-UHFFFAOYSA-N
XLogP5.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46096692
ethyl 5-tert-butyl-1-(2,2-dimethyloxolan-3-yl)pyrazole-3-carboxylate
CID 166507375
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 83282464
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate
CID 46097753
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
ethyl 1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-5-cyclopropylpyrazole-3-carboxylate
CID 46096694

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate (CID 46097768) is ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is ZLTDERYUSXHVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-8-32-24(31)21-17-22(26(5,6)7)29(27-21)20-13-15-28(16-14-20)23(30)18-9-11-19(12-10-18)25(2,3)4/h9-12,17,20H,8,13-16H2,1-7H3.
What are the key properties of ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46097768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).