4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole

C25H20ClN7 — CID 162477067

IUPAC4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESCCc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H20ClN7/c1-2-16-3-5-17(6-4-16)15-32-23(9-10-28-32)19-11-21(26)25-24(12-19)33(31-30-25)20-8-7-18-14-27-29-22(18)13-20/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyZGEJLYZIXKZGMU-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.42
Rot. Bonds5

About 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole

4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (PubChem CID 162477067) has the molecular formula C25H20ClN7 and a molecular weight of 453.94 g/mol. Its IUPAC name is 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.

Molecular Properties

Compound Name4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
PubChem CID162477067
Molecular FormulaC25H20ClN7
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Name4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESCCc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIInChI=1S/C25H20ClN7/c1-2-16-3-5-17(6-4-16)15-32-23(9-10-28-32)19-11-21(26)25-24(12-19)33(31-30-25)20-8-7-18-14-27-29-22(18)13-20/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyZGEJLYZIXKZGMU-UHFFFAOYSA-N
XLogP5.42
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The IUPAC name of 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (CID 162477067) is 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.
What is the SMILES notation for 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The canonical SMILES for 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is CCc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1.
What is the InChIKey of 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The InChIKey is ZGEJLYZIXKZGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7/c1-2-16-3-5-17(6-4-16)15-32-23(9-10-28-32)19-11-21(26)25-24(12-19)33(31-30-25)20-8-7-18-14-27-29-22(18)13-20/h3-14H,2,15H2,1H3,(H,27,29).
What are the key properties of 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole has a molecular weight of 453.94 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is sourced from PubChem (CID 162477067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).