[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate

C30H27Cl2FN4O2 — CID 68531130

IUPAC[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C30H27Cl2FN4O2/c1-19(26-9-5-6-16-34-26)35-30(38)39-29-24-8-4-2-3-7-21(17-20-10-13-23(33)14-11-20)28(24)37(36-29)27-15-12-22(31)18-25(27)32/h5-6,9-19H,2-4,7-8H2,1H3,(H,35,38)/b21-17+/t19-/m1/s1
InChIKeyQHOKQUHKZRKXJT-OXMAITBSSA-N
MW565.48 g/mol
LogP8.22
Rot. Bonds5

About [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate

[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate (PubChem CID 68531130) has the molecular formula C30H27Cl2FN4O2 and a molecular weight of 565.48 g/mol. Its IUPAC name is [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate.

Molecular Properties

Compound Name[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate
PubChem CID68531130
Molecular FormulaC30H27Cl2FN4O2
Molecular Weight565.48 g/mol
Exact Mass564.15
IUPAC Name[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate
SMILESC[C@@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C30H27Cl2FN4O2/c1-19(26-9-5-6-16-34-26)35-30(38)39-29-24-8-4-2-3-7-21(17-20-10-13-23(33)14-11-20)28(24)37(36-29)27-15-12-22(31)18-25(27)32/h5-6,9-19H,2-4,7-8H2,1H3,(H,35,38)/b21-17+/t19-/m1/s1
InChIKeyQHOKQUHKZRKXJT-OXMAITBSSA-N
XLogP8.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 68532425
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-[(1R)-1-pyridin-2-ylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 58629536
(8E)-1-(4-chlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 134154932
[(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate
CID 66647688
(8E)-8-[(5-chlorothiophen-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 134149884
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
CID 16660680
(8E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158238143
[(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-4,6-dihydropyrazolo[4,5-c]pyridin-5-ium-5-yl] N-(1-pyridin-2-ylethyl)carbamate
CID 87189604
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine
CID 159369166

Frequently Asked Questions

What is the IUPAC name of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate?
The IUPAC name of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate (CID 68531130) is [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate.
What is the SMILES notation for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate?
The canonical SMILES for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate is C[C@@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate?
The InChIKey is QHOKQUHKZRKXJT-OXMAITBSSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O2/c1-19(26-9-5-6-16-34-26)35-30(38)39-29-24-8-4-2-3-7-21(17-20-10-13-23(33)14-11-20)28(24)37(36-29)27-15-12-22(31)18-25(27)32/h5-6,9-19H,2-4,7-8H2,1H3,(H,35,38)/b21-17+/t19-/m1/s1.
What are the key properties of [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate?
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate has a molecular weight of 565.48 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-[(1R)-1-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 68531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).