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

C30H26Cl2FN3O2 — CID 66647515

IUPAC[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H26Cl2FN3O2/c1-19(21-7-3-2-4-8-21)34-30(37)38-29-25-10-6-5-9-22(17-20-11-14-24(33)15-12-20)28(25)36(35-29)27-16-13-23(31)18-26(27)32/h2-4,7-8,11-19H,5-6,9-10H2,1H3,(H,34,37)/b22-17+/t19-/m0/s1
InChIKeyIQZLOJQQNUJITR-WXNAFCGMSA-N
MW550.46 g/mol
LogP8.43
Rot. Bonds5

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate (PubChem CID 66647515) has the molecular formula C30H26Cl2FN3O2 and a molecular weight of 550.46 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-[(1S)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate
PubChem CID66647515
Molecular FormulaC30H26Cl2FN3O2
Molecular Weight550.46 g/mol
Exact Mass549.14
IUPAC Name[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate
SMILESC[C@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C30H26Cl2FN3O2/c1-19(21-7-3-2-4-8-21)34-30(37)38-29-25-10-6-5-9-22(17-20-11-14-24(33)15-12-20)28(25)36(35-29)27-16-13-23(31)18-26(27)32/h2-4,7-8,11-19H,5-6,9-10H2,1H3,(H,34,37)/b22-17+/t19-/m0/s1
InChIKeyIQZLOJQQNUJITR-WXNAFCGMSA-N
XLogP8.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 58.43
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-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]carbamate?
The IUPAC name of [(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) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]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-[(1S)-1-phenylethyl]carbamate?
The canonical SMILES for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate is C[C@H](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-[(1S)-1-phenylethyl]carbamate?
The InChIKey is IQZLOJQQNUJITR-WXNAFCGMSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O2/c1-19(21-7-3-2-4-8-21)34-30(37)38-29-25-10-6-5-9-22(17-20-11-14-24(33)15-12-20)28(25)36(35-29)27-16-13-23(31)18-26(27)32/h2-4,7-8,11-19H,5-6,9-10H2,1H3,(H,34,37)/b22-17+/t19-/m0/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-[(1S)-1-phenylethyl]carbamate?
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-phenylethyl]carbamate has a molecular weight of 550.46 g/mol, XLogP of 8.43, 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-[(1S)-1-phenylethyl]carbamate is sourced from PubChem (CID 66647515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).