ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

C27H29N3O4 — CID 155532795

IUPACethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESC/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1
InChIInChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+
InChIKeyNPFFOXBABMAGKN-YCRREMRBSA-N
MW459.55 g/mol
LogP5.26
Rot. Bonds7

About ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (PubChem CID 155532795) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
PubChem CID155532795
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nameethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESC/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1
InChIInChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+
InChIKeyNPFFOXBABMAGKN-YCRREMRBSA-N
XLogP5.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (CID 155532795) is ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is NPFFOXBABMAGKN-YCRREMRBSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-9-26(31)29-17-8-10-21(19-29)30-25(27(32)33-4-2)18-24(28-30)20-13-15-23(16-14-20)34-22-11-6-5-7-12-22/h3,5-7,9,11-16,18,21H,4,8,10,17,19H2,1-2H3/b9-3+.
What are the key properties of ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155532795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).