[(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

C32H28Cl2FN3O2 — CID 66647548

IUPAC[(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
SMILESO=C(NC1CCCc2ccccc21)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C32H28Cl2FN3O2/c33-23-14-17-29(27(34)19-23)38-30-22(18-20-12-15-24(35)16-13-20)7-2-4-10-26(30)31(37-38)40-32(39)36-28-11-5-8-21-6-1-3-9-25(21)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,36,39)/b22-18+
InChIKeyQQPHFNSBHHALJT-RELWKKBWSA-N
MW576.50 g/mol
LogP8.75
Rot. Bonds4

About [(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

[(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 (PubChem CID 66647548) has the molecular formula C32H28Cl2FN3O2 and a molecular weight of 576.50 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-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
PubChem CID66647548
Molecular FormulaC32H28Cl2FN3O2
Molecular Weight576.50 g/mol
Exact Mass575.15
IUPAC Name[(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
SMILESO=C(NC1CCCc2ccccc21)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C32H28Cl2FN3O2/c33-23-14-17-29(27(34)19-23)38-30-22(18-20-12-15-24(35)16-13-20)7-2-4-10-26(30)31(37-38)40-32(39)36-28-11-5-8-21-6-1-3-9-25(21)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,36,39)/b22-18+
InChIKeyQQPHFNSBHHALJT-RELWKKBWSA-N
XLogP8.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 58.75
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-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 66647548) is [(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.
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-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is O=C(NC1CCCc2ccccc21)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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The InChIKey is QQPHFNSBHHALJT-RELWKKBWSA-N. The full InChI is InChI=1S/C32H28Cl2FN3O2/c33-23-14-17-29(27(34)19-23)38-30-22(18-20-12-15-24(35)16-13-20)7-2-4-10-26(30)31(37-38)40-32(39)36-28-11-5-8-21-6-1-3-9-25(21)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,36,39)/b22-18+.
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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
[(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 has a molecular weight of 576.50 g/mol, XLogP of 8.75, 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-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 66647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).