ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

C21H17Cl2N3O2 — CID 6286598

IUPACethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ncc(Cl)cc2Cl)c2c1CC/C2=C\c1ccccc1
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-16-9-8-14(10-13-6-4-3-5-7-13)19(16)26(25-18)20-17(23)11-15(22)12-24-20/h3-7,10-12H,2,8-9H2,1H3/b14-10+
InChIKeyJFNUEWZEVHCSMF-GXDHUFHOSA-N
MW414.29 g/mol
LogP5.24
Rot. Bonds4

About ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 6286598) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
PubChem CID6286598
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Nameethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ncc(Cl)cc2Cl)c2c1CC/C2=C\c1ccccc1
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-16-9-8-14(10-13-6-4-3-5-7-13)19(16)26(25-18)20-17(23)11-15(22)12-24-20/h3-7,10-12H,2,8-9H2,1H3/b14-10+
InChIKeyJFNUEWZEVHCSMF-GXDHUFHOSA-N
XLogP5.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 6286598) is ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ncc(Cl)cc2Cl)c2c1CC/C2=C\c1ccccc1.
What is the InChIKey of ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is JFNUEWZEVHCSMF-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)18-16-9-8-14(10-13-6-4-3-5-7-13)19(16)26(25-18)20-17(23)11-15(22)12-24-20/h3-7,10-12H,2,8-9H2,1H3/b14-10+.
What are the key properties of ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 414.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 6286598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).