N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C58H53Cl5N6O5 — CID 161098175

IUPACN-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1cccc(C2CCCc3c(C(=O)N[C@H](CCl)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1.COc1cccc(C2CCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1
InChIInChI=1S/C29H26Cl3N3O2.C29H27Cl2N3O3/c1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)33-25(17-30)18-7-3-2-4-8-18)34-35(28(22)23)26-14-13-20(31)16-24(26)32;1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)32-25(17-35)18-7-3-2-4-8-18)33-34(28(22)23)26-14-13-20(30)16-24(26)31/h2-5,7-10,13-16,22,25H,6,11-12,17H2,1H3,(H,33,36);2-5,7-10,13-16,22,25,35H,6,11-12,17H2,1H3,(H,32,36)/t2*22?,25-/m11/s1
InChIKeyUIBMVMFKGUCPPM-ZWNQONEGSA-N
MW1091.36 g/mol
LogP13.49
Rot. Bonds14

About N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 161098175) has the molecular formula C58H53Cl5N6O5 and a molecular weight of 1091.36 g/mol. Its IUPAC name is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID161098175
Molecular FormulaC58H53Cl5N6O5
Molecular Weight1091.36 g/mol
Exact Mass1088.25
IUPAC NameN-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCOc1cccc(C2CCCc3c(C(=O)N[C@H](CCl)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1.COc1cccc(C2CCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1
InChIInChI=1S/C29H26Cl3N3O2.C29H27Cl2N3O3/c1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)33-25(17-30)18-7-3-2-4-8-18)34-35(28(22)23)26-14-13-20(31)16-24(26)32;1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)32-25(17-35)18-7-3-2-4-8-18)33-34(28(22)23)26-14-13-20(30)16-24(26)31/h2-5,7-10,13-16,22,25H,6,11-12,17H2,1H3,(H,33,36);2-5,7-10,13-16,22,25,35H,6,11-12,17H2,1H3,(H,32,36)/t2*22?,25-/m11/s1
InChIKeyUIBMVMFKGUCPPM-ZWNQONEGSA-N
XLogP13.49
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.36
LogP ≤ 513.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 161098175) is N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is COc1cccc(C2CCCc3c(C(=O)N[C@H](CCl)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1.COc1cccc(C2CCCc3c(C(=O)N[C@H](CO)c4ccccc4)nn(-c4ccc(Cl)cc4Cl)c32)c1.
What is the InChIKey of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is UIBMVMFKGUCPPM-ZWNQONEGSA-N. The full InChI is InChI=1S/C29H26Cl3N3O2.C29H27Cl2N3O3/c1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)33-25(17-30)18-7-3-2-4-8-18)34-35(28(22)23)26-14-13-20(31)16-24(26)32;1-37-21-10-5-9-19(15-21)22-11-6-12-23-27(29(36)32-25(17-35)18-7-3-2-4-8-18)33-34(28(22)23)26-14-13-20(30)16-24(26)31/h2-5,7-10,13-16,22,25H,6,11-12,17H2,1H3,(H,33,36);2-5,7-10,13-16,22,25,35H,6,11-12,17H2,1H3,(H,32,36)/t2*22?,25-/m11/s1.
What are the key properties of N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 1091.36 g/mol, XLogP of 13.49, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-dichlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2,4-dichlorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-7-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 161098175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).