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

C28H23Cl3N4O — CID 134152497

IUPAC(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H23Cl3N4O/c1-17(24-7-2-3-14-32-24)33-28(36)26-22-6-4-5-19(15-18-8-10-20(29)11-9-18)27(22)35(34-26)25-13-12-21(30)16-23(25)31/h2-3,7-17H,4-6H2,1H3,(H,33,36)/b19-15+/t17-/m1/s1
InChIKeyGJRORIVCMARHTK-VXNZKSKFSA-N
MW537.88 g/mol
LogP7.60
Rot. Bonds5

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

(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide (PubChem CID 134152497) has the molecular formula C28H23Cl3N4O and a molecular weight of 537.88 g/mol. Its IUPAC name is (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

Compound Name(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
PubChem CID134152497
Molecular FormulaC28H23Cl3N4O
Molecular Weight537.88 g/mol
Exact Mass536.09
IUPAC Name(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
SMILESC[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C28H23Cl3N4O/c1-17(24-7-2-3-14-32-24)33-28(36)26-22-6-4-5-19(15-18-8-10-20(29)11-9-18)27(22)35(34-26)25-13-12-21(30)16-23(25)31/h2-3,7-17H,4-6H2,1H3,(H,33,36)/b19-15+/t17-/m1/s1
InChIKeyGJRORIVCMARHTK-VXNZKSKFSA-N
XLogP7.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide (CID 134152497) is (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide.
What is the SMILES notation for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The canonical SMILES for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide is C[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
The InChIKey is GJRORIVCMARHTK-VXNZKSKFSA-N. The full InChI is InChI=1S/C28H23Cl3N4O/c1-17(24-7-2-3-14-32-24)33-28(36)26-22-6-4-5-19(15-18-8-10-20(29)11-9-18)27(22)35(34-26)25-13-12-21(30)16-23(25)31/h2-3,7-17H,4-6H2,1H3,(H,33,36)/b19-15+/t17-/m1/s1.
What are the key properties of (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide?
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide has a molecular weight of 537.88 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-5,6-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 134152497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).