[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate

C27H27Cl2FN4O2 — CID 66647455

IUPAC[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C27H27Cl2FN4O2/c28-20-10-13-24(23(29)17-20)34-25-19(16-18-8-11-21(30)12-9-18)6-2-3-7-22(25)26(31-34)36-27(35)32-33-14-4-1-5-15-33/h8-13,16-17H,1-7,14-15H2,(H,32,35)/b19-16+
InChIKeyQUKPFMTVTXWLJK-KNTRCKAVSA-N
MW529.44 g/mol
LogP7.07
Rot. Bonds4

About [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (PubChem CID 66647455) has the molecular formula C27H27Cl2FN4O2 and a molecular weight of 529.44 g/mol. Its IUPAC name is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
PubChem CID66647455
Molecular FormulaC27H27Cl2FN4O2
Molecular Weight529.44 g/mol
Exact Mass528.15
IUPAC Name[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C27H27Cl2FN4O2/c28-20-10-13-24(23(29)17-20)34-25-19(16-18-8-11-21(30)12-9-18)6-2-3-7-22(25)26(31-34)36-27(35)32-33-14-4-1-5-15-33/h8-13,16-17H,1-7,14-15H2,(H,32,35)/b19-16+
InChIKeyQUKPFMTVTXWLJK-KNTRCKAVSA-N
XLogP7.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (CID 66647455) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.
What is the SMILES notation for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The canonical SMILES for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is O=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The InChIKey is QUKPFMTVTXWLJK-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O2/c28-20-10-13-24(23(29)17-20)34-25-19(16-18-8-11-21(30)12-9-18)6-2-3-7-22(25)26(31-34)36-27(35)32-33-14-4-1-5-15-33/h8-13,16-17H,1-7,14-15H2,(H,32,35)/b19-16+.
What are the key properties of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate has a molecular weight of 529.44 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is sourced from PubChem (CID 66647455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).