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

C27H27Cl3N4O2 — CID 66647542

IUPAC[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N4O2/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(19)34(24-13-12-21(29)17-23(24)30)31-26(22)36-27(35)32-33-14-4-1-5-15-33/h8-13,16-17H,1-7,14-15H2,(H,32,35)/b19-16+
InChIKeyKZRZXMKTMKMMEY-KNTRCKAVSA-N
MW545.90 g/mol
LogP7.59
Rot. Bonds4

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

[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (PubChem CID 66647542) has the molecular formula C27H27Cl3N4O2 and a molecular weight of 545.90 g/mol. Its IUPAC name is [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
PubChem CID66647542
Molecular FormulaC27H27Cl3N4O2
Molecular Weight545.90 g/mol
Exact Mass544.12
IUPAC Name[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
SMILESO=C(NN1CCCCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl3N4O2/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(19)34(24-13-12-21(29)17-23(24)30)31-26(22)36-27(35)32-33-14-4-1-5-15-33/h8-13,16-17H,1-7,14-15H2,(H,32,35)/b19-16+
InChIKeyKZRZXMKTMKMMEY-KNTRCKAVSA-N
XLogP7.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 66647455
[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate
CID 66647493
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
CID 66647498
[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 66647500
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate
CID 66647515
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate
CID 66647519
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 66647548
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 66647550
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-cyclohexylethyl]carbamate
CID 66647629
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 66647635
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate
CID 66647642
[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
CID 66647647

Frequently Asked Questions

What is the IUPAC name of [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The IUPAC name of [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate (CID 66647542) is [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate.
What is the SMILES notation for [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The canonical SMILES for [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-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(Cl)cc1.
What is the InChIKey of [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
The InChIKey is KZRZXMKTMKMMEY-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H27Cl3N4O2/c28-20-10-8-18(9-11-20)16-19-6-2-3-7-22-25(19)34(24-13-12-21(29)17-23(24)30)31-26(22)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)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate?
[(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate has a molecular weight of 545.90 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate is sourced from PubChem (CID 66647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).