(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide

C29H24Cl3N3O — CID 59836455

IUPAC(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C29H24Cl3N3O/c1-18(20-6-3-2-4-7-20)33-29(36)27-24-9-5-8-21(16-19-10-12-22(30)13-11-19)28(24)35(34-27)26-15-14-23(31)17-25(26)32/h2-4,6-7,10-18H,5,8-9H2,1H3,(H,33,36)/b21-16+/t18-/m0/s1
InChIKeyFOTWLXPKIDWBKG-SAGAUJLNSA-N
MW536.89 g/mol
LogP8.20
Rot. Bonds5

About (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide

(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide (PubChem CID 59836455) has the molecular formula C29H24Cl3N3O and a molecular weight of 536.89 g/mol. Its IUPAC name is (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

Compound Name(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
PubChem CID59836455
Molecular FormulaC29H24Cl3N3O
Molecular Weight536.89 g/mol
Exact Mass535.10
IUPAC Name(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C29H24Cl3N3O/c1-18(20-6-3-2-4-7-20)33-29(36)27-24-9-5-8-21(16-19-10-12-22(30)13-11-19)28(24)35(34-27)26-15-14-23(31)17-25(26)32/h2-4,6-7,10-18H,5,8-9H2,1H3,(H,33,36)/b21-16+/t18-/m0/s1
InChIKeyFOTWLXPKIDWBKG-SAGAUJLNSA-N
XLogP8.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(8E)-8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-1-pyridin-4-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882473
(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
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-phenylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11562827
8-[(4-chlorophenyl)methylidene]-N-[(1S)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90894699
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-3-[[(1R)-1-phenylethyl]carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 58629552
(8E)-8-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide;(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-(2-phenylpropan-2-yl)-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 158768608
(7E)-1-(2,4-dichlorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-7-(thiophen-3-ylmethylidene)-5,6-dihydro-4H-indazole-3-carboxamide
CID 67509176
(7Z)-1-(2,4-dichlorophenyl)-N-(1-phenylethyl)-7-(thiophen-2-ylmethylidene)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15982389
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983166

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide (CID 59836455) is (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide.
What is the SMILES notation for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The canonical SMILES for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The InChIKey is FOTWLXPKIDWBKG-SAGAUJLNSA-N. The full InChI is InChI=1S/C29H24Cl3N3O/c1-18(20-6-3-2-4-7-20)33-29(36)27-24-9-5-8-21(16-19-10-12-22(30)13-11-19)28(24)35(34-27)26-15-14-23(31)17-25(26)32/h2-4,6-7,10-18H,5,8-9H2,1H3,(H,33,36)/b21-16+/t18-/m0/s1.
What are the key properties of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide has a molecular weight of 536.89 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 59836455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).