6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid

C24H14Cl3N7O2 — CID 162476913

IUPAC6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)ccc12
InChIInChI=1S/C24H14Cl3N7O2/c25-14-2-1-12(17(26)9-14)11-33-20(5-6-28-33)13-7-18(27)23-21(8-13)34(32-31-23)15-3-4-16-19(10-15)29-30-22(16)24(35)36/h1-10H,11H2,(H,29,30)(H,35,36)
InChIKeyNNAYSJHLTCFJJX-UHFFFAOYSA-N
MW538.78 g/mol
LogP5.87
Rot. Bonds5

About 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid

6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid (PubChem CID 162476913) has the molecular formula C24H14Cl3N7O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid
PubChem CID162476913
Molecular FormulaC24H14Cl3N7O2
Molecular Weight538.78 g/mol
Exact Mass537.03
IUPAC Name6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)ccc12
InChIInChI=1S/C24H14Cl3N7O2/c25-14-2-1-12(17(26)9-14)11-33-20(5-6-28-33)13-7-18(27)23-21(8-13)34(32-31-23)15-3-4-16-19(10-15)29-30-22(16)24(35)36/h1-10H,11H2,(H,29,30)(H,35,36)
InChIKeyNNAYSJHLTCFJJX-UHFFFAOYSA-N
XLogP5.87
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-4-fluoro-1-(1H-indazol-6-yl)benzotriazole
CID 146433539
4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
CID 162477067
4-chloro-1-(1H-indazol-6-yl)-6-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzotriazole
CID 162477073
5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 162477075
1-[(2,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645678
5-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1H-indazol-6-yl)triazolo[1,5-a]pyridine
CID 146433323
1-[(2,4-dichlorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylic acid
CID 11696000
1-[(2,4-dichlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 11638366
1-[(2,4-dichlorophenyl)methyl]-5-iodoindazole-3-carboxylic acid
CID 71216306
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
5-amino-1-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 14662861

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid (CID 162476913) is 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid is O=C(O)c1n[nH]c2cc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cc5Cl)cc43)ccc12.
What is the InChIKey of 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid?
The InChIKey is NNAYSJHLTCFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl3N7O2/c25-14-2-1-12(17(26)9-14)11-33-20(5-6-28-33)13-7-18(27)23-21(8-13)34(32-31-23)15-3-4-16-19(10-15)29-30-22(16)24(35)36/h1-10H,11H2,(H,29,30)(H,35,36).
What are the key properties of 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid?
6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid has a molecular weight of 538.78 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-6-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 162476913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).