ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate

C22H26ClN3O2 — CID 88905343

IUPACethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate
SMILESC=C/C=c1/c(C2CCN(C(=O)OCC)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H26ClN3O2/c1-4-7-19-20(5-2)26(18-10-8-17(23)9-11-18)24-21(19)16-12-14-25(15-13-16)22(27)28-6-3/h4-5,7-11,16H,1,6,12-15H2,2-3H3/b19-7+,20-5+
InChIKeyNGRACEALJBZDFL-FEKUFSKPSA-N
MW399.92 g/mol
LogP3.63
Rot. Bonds4

About ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate

ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 88905343) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate
PubChem CID88905343
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Nameethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate
SMILESC=C/C=c1/c(C2CCN(C(=O)OCC)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C
InChIInChI=1S/C22H26ClN3O2/c1-4-7-19-20(5-2)26(18-10-8-17(23)9-11-18)24-21(19)16-12-14-25(15-13-16)22(27)28-6-3/h4-5,7-11,16H,1,6,12-15H2,2-3H3/b19-7+,20-5+
InChIKeyNGRACEALJBZDFL-FEKUFSKPSA-N
XLogP3.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate (CID 88905343) is ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate is C=C/C=c1/c(C2CCN(C(=O)OCC)CC2)nn(-c2ccc(Cl)cc2)/c1=C/C.
What is the InChIKey of ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is NGRACEALJBZDFL-FEKUFSKPSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-4-7-19-20(5-2)26(18-10-8-17(23)9-11-18)24-21(19)16-12-14-25(15-13-16)22(27)28-6-3/h4-5,7-11,16H,1,6,12-15H2,2-3H3/b19-7+,20-5+.
What are the key properties of ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate?
ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 399.92 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 88905343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).