(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide

C31H34Cl2FN3O — CID 16660680

IUPAC(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C31H34Cl2FN3O/c1-20(22-8-4-2-5-9-22)35-31(38)29-26-11-7-3-6-10-23(18-21-12-15-25(34)16-13-21)30(26)37(36-29)28-17-14-24(32)19-27(28)33/h12-20,22H,2-11H2,1H3,(H,35,38)/b23-18+/t20-/m1/s1
InChIKeyITQYXNBKWNXDRL-SXKRPYPPSA-N
MW554.54 g/mol
LogP8.67
Rot. Bonds5

About (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide

(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 16660680) has the molecular formula C31H34Cl2FN3O and a molecular weight of 554.54 g/mol. Its IUPAC name is (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID16660680
Molecular FormulaC31H34Cl2FN3O
Molecular Weight554.54 g/mol
Exact Mass553.21
IUPAC Name(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C31H34Cl2FN3O/c1-20(22-8-4-2-5-9-22)35-31(38)29-26-11-7-3-6-10-23(18-21-12-15-25(34)16-13-21)30(26)37(36-29)28-17-14-24(32)19-27(28)33/h12-20,22H,2-11H2,1H3,(H,35,38)/b23-18+/t20-/m1/s1
InChIKeyITQYXNBKWNXDRL-SXKRPYPPSA-N
XLogP8.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
(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
methyl 3-[[(1R)-1-cyclohexylethyl]carbamoyl]-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66882799
(7E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 71047772
(7E)-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-5-(3,3-dimethylbutanoyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 58629547
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1R)-1-cyclohexylethyl]-1-(2,5-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158130253
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
[(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
(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
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90982782
ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521

Frequently Asked Questions

What is the IUPAC name of (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of (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) is (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is ITQYXNBKWNXDRL-SXKRPYPPSA-N. The full InChI is InChI=1S/C31H34Cl2FN3O/c1-20(22-8-4-2-5-9-22)35-31(38)29-26-11-7-3-6-10-23(18-21-12-15-25(34)16-13-21)30(26)37(36-29)28-17-14-24(32)19-27(28)33/h12-20,22H,2-11H2,1H3,(H,35,38)/b23-18+/t20-/m1/s1.
What are the key properties of (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide?
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 554.54 g/mol, XLogP of 8.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 16660680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).