6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole

C22H14Cl2N8 — CID 155531322

IUPAC6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESClc1ccc(Cl)c(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)n1
InChIInChI=1S/C22H14Cl2N8/c23-16-4-6-22(24)27-19(16)12-31-20(7-8-26-31)13-2-5-17-21(9-13)32(30-29-17)15-3-1-14-11-25-28-18(14)10-15/h1-11H,12H2,(H,25,28)
InChIKeyCCTZUGOXQUQTAJ-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.91
Rot. Bonds4

About 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole

6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (PubChem CID 155531322) has the molecular formula C22H14Cl2N8 and a molecular weight of 461.32 g/mol. Its IUPAC name is 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.

Molecular Properties

Compound Name6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
PubChem CID155531322
Molecular FormulaC22H14Cl2N8
Molecular Weight461.32 g/mol
Exact Mass460.07
IUPAC Name6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESClc1ccc(Cl)c(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)n1
InChIInChI=1S/C22H14Cl2N8/c23-16-4-6-22(24)27-19(16)12-31-20(7-8-26-31)13-2-5-17-21(9-13)32(30-29-17)15-3-1-14-11-25-28-18(14)10-15/h1-11H,12H2,(H,25,28)
InChIKeyCCTZUGOXQUQTAJ-UHFFFAOYSA-N
XLogP4.91
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile
CID 146020618
4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole
CID 146020619
N-(5,6-dichloro-3-pyridinyl)-1-(1H-indazol-5-yl)methanimine
CID 77844771
6-(5-methyl-1H-1,2,3-triazol-1-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazole
CID 135559065
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
5-(1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166059
5-(1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166250
5-(1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166251
5-(1-(3,5-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166867
CID 146433253
CID 146433253

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The IUPAC name of 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (CID 155531322) is 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.
What is the SMILES notation for 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The canonical SMILES for 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is Clc1ccc(Cl)c(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)n1.
What is the InChIKey of 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The InChIKey is CCTZUGOXQUQTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N8/c23-16-4-6-22(24)27-19(16)12-31-20(7-8-26-31)13-2-5-17-21(9-13)32(30-29-17)15-3-1-14-11-25-28-18(14)10-15/h1-11H,12H2,(H,25,28).
What are the key properties of 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole has a molecular weight of 461.32 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,6-dichloro-2-pyridinyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is sourced from PubChem (CID 155531322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).