ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate

C24H21Cl2FN2O2 — CID 58882521

IUPACethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C24H21Cl2FN2O2/c1-2-31-24(30)22-19-6-4-3-5-16(13-15-7-10-18(27)11-8-15)23(19)29(28-22)21-12-9-17(25)14-20(21)26/h7-14H,2-6H2,1H3/b16-13+
InChIKeyPTJDXCRAAJOTCZ-DTQAZKPQSA-N
MW459.35 g/mol
LogP6.76
Rot. Bonds4

About ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate

ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate (PubChem CID 58882521) has the molecular formula C24H21Cl2FN2O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
PubChem CID58882521
Molecular FormulaC24H21Cl2FN2O2
Molecular Weight459.35 g/mol
Exact Mass458.10
IUPAC Nameethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C24H21Cl2FN2O2/c1-2-31-24(30)22-19-6-4-3-5-16(13-15-7-10-18(27)11-8-15)23(19)29(28-22)21-12-9-17(25)14-20(21)26/h7-14H,2-6H2,1H3/b16-13+
InChIKeyPTJDXCRAAJOTCZ-DTQAZKPQSA-N
XLogP6.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate (CID 58882521) is ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate?
The InChIKey is PTJDXCRAAJOTCZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O2/c1-2-31-24(30)22-19-6-4-3-5-16(13-15-7-10-18(27)11-8-15)23(19)29(28-22)21-12-9-17(25)14-20(21)26/h7-14H,2-6H2,1H3/b16-13+.
What are the key properties of ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate?
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate has a molecular weight of 459.35 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 58882521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).