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

C31H28Cl2FN3O2 — CID 66647519

IUPAC[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H28Cl2FN3O2/c1-31(2,22-9-4-3-5-10-22)35-30(38)39-29-25-11-7-6-8-21(18-20-12-15-24(34)16-13-20)28(25)37(36-29)27-17-14-23(32)19-26(27)33/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38)/b21-18+
InChIKeyOXIUTPQVNHGQPH-DYTRJAOYSA-N
MW564.49 g/mol
LogP8.61
Rot. Bonds5

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate (PubChem CID 66647519) has the molecular formula C31H28Cl2FN3O2 and a molecular weight of 564.49 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-(2-phenylpropan-2-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-(2-phenylpropan-2-yl)carbamate
PubChem CID66647519
Molecular FormulaC31H28Cl2FN3O2
Molecular Weight564.49 g/mol
Exact Mass563.15
IUPAC Name[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate
SMILESCC(C)(NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C31H28Cl2FN3O2/c1-31(2,22-9-4-3-5-10-22)35-30(38)39-29-25-11-7-6-8-21(18-20-12-15-24(34)16-13-20)28(25)37(36-29)27-17-14-23(32)19-26(27)33/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38)/b21-18+
InChIKeyOXIUTPQVNHGQPH-DYTRJAOYSA-N
XLogP8.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate with MolForge

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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-(2-phenylpropan-2-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-(2-phenylpropan-2-yl)carbamate (CID 66647519) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-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-(2-phenylpropan-2-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-(2-phenylpropan-2-yl)carbamate is CC(C)(NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate?
The InChIKey is OXIUTPQVNHGQPH-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O2/c1-31(2,22-9-4-3-5-10-22)35-30(38)39-29-25-11-7-6-8-21(18-20-12-15-24(34)16-13-20)28(25)37(36-29)27-17-14-23(32)19-26(27)33/h3-5,9-10,12-19H,6-8,11H2,1-2H3,(H,35,38)/b21-18+.
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-(2-phenylpropan-2-yl)carbamate?
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-(2-phenylpropan-2-yl)carbamate has a molecular weight of 564.49 g/mol, XLogP of 8.61, 5 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-(2-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 66647519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).