[(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

C31H26Cl2FN3O2 — CID 66647635

IUPAC[(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
SMILESO=C(N[C@@H]1CCc2ccccc21)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C31H26Cl2FN3O2/c32-22-12-16-28(26(33)18-22)37-29-21(17-19-9-13-23(34)14-10-19)6-2-4-8-25(29)30(36-37)39-31(38)35-27-15-11-20-5-1-3-7-24(20)27/h1,3,5,7,9-10,12-14,16-18,27H,2,4,6,8,11,15H2,(H,35,38)/b21-17+/t27-/m1/s1
InChIKeyBOUJUIRHZPBJSV-PCLGYLGWSA-N
MW562.47 g/mol
LogP8.36
Rot. Bonds4

About [(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

[(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 (PubChem CID 66647635) has the molecular formula C31H26Cl2FN3O2 and a molecular weight of 562.47 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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(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
PubChem CID66647635
Molecular FormulaC31H26Cl2FN3O2
Molecular Weight562.47 g/mol
Exact Mass561.14
IUPAC Name[(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
SMILESO=C(N[C@@H]1CCc2ccccc21)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C31H26Cl2FN3O2/c32-22-12-16-28(26(33)18-22)37-29-21(17-19-9-13-23(34)14-10-19)6-2-4-8-25(29)30(36-37)39-31(38)35-27-15-11-20-5-1-3-7-24(20)27/h1,3,5,7,9-10,12-14,16-18,27H,2,4,6,8,11,15H2,(H,35,38)/b21-17+/t27-/m1/s1
InChIKeyBOUJUIRHZPBJSV-PCLGYLGWSA-N
XLogP8.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(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) is [(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.
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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(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 is O=C(N[C@@H]1CCc2ccccc21)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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is BOUJUIRHZPBJSV-PCLGYLGWSA-N. The full InChI is InChI=1S/C31H26Cl2FN3O2/c32-22-12-16-28(26(33)18-22)37-29-21(17-19-9-13-23(34)14-10-19)6-2-4-8-25(29)30(36-37)39-31(38)35-27-15-11-20-5-1-3-7-24(20)27/h1,3,5,7,9-10,12-14,16-18,27H,2,4,6,8,11,15H2,(H,35,38)/b21-17+/t27-/m1/s1.
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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate?
[(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 has a molecular weight of 562.47 g/mol, XLogP of 8.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 66647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).