lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline

C50H51LiN10O3 — CID 157370522

IUPAClithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline
SMILESCN1CCN(c2n[nH]c3ccc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1.CN1CCN(c2n[nH]c3ccc(C(=O)[O-])cc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+]
InChIInChI=1S/C25H25N5O.C13H16N4O2.C12H11N.Li/c1-29-13-15-30(16-14-29)24-22-17-20(9-12-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-8-9(13(18)19)2-3-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;/q;;;+1/p-1
InChIKeyAMZDXQYLBQOOGZ-UHFFFAOYSA-M
MW846.97 g/mol
LogP3.85
Rot. Bonds7

About lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline

lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline (PubChem CID 157370522) has the molecular formula C50H51LiN10O3 and a molecular weight of 846.97 g/mol. Its IUPAC name is lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline.

Molecular Properties

Compound Namelithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline
PubChem CID157370522
Molecular FormulaC50H51LiN10O3
Molecular Weight846.97 g/mol
Exact Mass846.43
IUPAC Namelithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline
SMILESCN1CCN(c2n[nH]c3ccc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1.CN1CCN(c2n[nH]c3ccc(C(=O)[O-])cc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+]
InChIInChI=1S/C25H25N5O.C13H16N4O2.C12H11N.Li/c1-29-13-15-30(16-14-29)24-22-17-20(9-12-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-8-9(13(18)19)2-3-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;/q;;;+1/p-1
InChIKeyAMZDXQYLBQOOGZ-UHFFFAOYSA-M
XLogP3.85
TPSA165.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.97
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline with MolForge

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Related Compounds

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175055
N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175226
N-[5-[(3,5-difluorophenyl)methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 142792184
N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
CID 147140158
N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide
CID 148768271
lithium;3-[2-(dimethylamino)ethyl-methylamino]-1H-indazole-6-carboxylate;3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;methane;[4-(trifluoromethyl)phenyl]methanamine
CID 159162018
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 161189462
3-(4-Methyl-piperazin-1-yl)-1H-indazole-5-carboxylic acid biphenyl-4-ylamide
CID 24988746
3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylic acid
CID 57444029
3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate
CID 59746328
Ethyl 3-(3-(4-(4-methylpiperazin-1-yl)benzamido)-1H-indazol-6-yl)benzoate
CID 67387289
lithium 3-(4-Methyl-piperazin-1-yl)-1H-indazole-5-carboxylate
CID 69188448

Frequently Asked Questions

What is the IUPAC name of lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline?
The IUPAC name of lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline (CID 157370522) is lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline.
What is the SMILES notation for lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline?
The canonical SMILES for lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline is CN1CCN(c2n[nH]c3ccc(C(=O)Nc4ccc(-c5ccccc5)cc4)cc23)CC1.CN1CCN(c2n[nH]c3ccc(C(=O)[O-])cc23)CC1.Nc1ccc(-c2ccccc2)cc1.[Li+].
What is the InChIKey of lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline?
The InChIKey is AMZDXQYLBQOOGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N5O.C13H16N4O2.C12H11N.Li/c1-29-13-15-30(16-14-29)24-22-17-20(9-12-23(22)27-28-24)25(31)26-21-10-7-19(8-11-21)18-5-3-2-4-6-18;1-16-4-6-17(7-5-16)12-10-8-9(13(18)19)2-3-11(10)14-15-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h2-12,17H,13-16H2,1H3,(H,26,31)(H,27,28);2-3,8H,4-7H2,1H3,(H,14,15)(H,18,19);1-9H,13H2;/q;;;+1/p-1.
What are the key properties of lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline?
lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline has a molecular weight of 846.97 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline is sourced from PubChem (CID 157370522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).