ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

C18H29N3O3 — CID 42818339

IUPACethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(C(C)(C)C)c2CC)C1
InChIInChI=1S/C18H29N3O3/c1-6-15-14(11-19-21(15)18(3,4)5)16(22)20-10-8-9-13(12-20)17(23)24-7-2/h11,13H,6-10,12H2,1-5H3
InChIKeyXMTBUSHQRUMDNE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.62
Rot. Bonds4

About ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 42818339) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID42818339
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(C(C)(C)C)c2CC)C1
InChIInChI=1S/C18H29N3O3/c1-6-15-14(11-19-21(15)18(3,4)5)16(22)20-10-8-9-13(12-20)17(23)24-7-2/h11,13H,6-10,12H2,1-5H3
InChIKeyXMTBUSHQRUMDNE-UHFFFAOYSA-N
XLogP2.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate (CID 42818339) is ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(C(C)(C)C)c2CC)C1.
What is the InChIKey of ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is XMTBUSHQRUMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-15-14(11-19-21(15)18(3,4)5)16(22)20-10-8-9-13(12-20)17(23)24-7-2/h11,13H,6-10,12H2,1-5H3.
What are the key properties of ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-tert-butyl-5-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42818339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).