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

C23H15ClFN7 — CID 155529949

IUPAC6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESFc1cc(Cl)ccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIInChI=1S/C23H15ClFN7/c24-17-4-1-16(19(25)10-17)13-31-22(7-8-27-31)14-3-6-20-23(9-14)32(30-29-20)18-5-2-15-12-26-28-21(15)11-18/h1-12H,13H2,(H,26,28)
InChIKeyOEMTTXQFNVFARI-UHFFFAOYSA-N
MW443.87 g/mol
LogP5.00
Rot. Bonds4

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

6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (PubChem CID 155529949) has the molecular formula C23H15ClFN7 and a molecular weight of 443.87 g/mol. Its IUPAC name is 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.

Molecular Properties

Compound Name6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
PubChem CID155529949
Molecular FormulaC23H15ClFN7
Molecular Weight443.87 g/mol
Exact Mass443.11
IUPAC Name6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole
SMILESFc1cc(Cl)ccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1
InChIInChI=1S/C23H15ClFN7/c24-17-4-1-16(19(25)10-17)13-31-22(7-8-27-31)14-3-6-20-23(9-14)32(30-29-20)18-5-2-15-12-26-28-21(15)11-18/h1-12H,13H2,(H,26,28)
InChIKeyOEMTTXQFNVFARI-UHFFFAOYSA-N
XLogP5.00
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The IUPAC name of 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole (CID 155529949) is 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole.
What is the SMILES notation for 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The canonical SMILES for 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is Fc1cc(Cl)ccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1.
What is the InChIKey of 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
The InChIKey is OEMTTXQFNVFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFN7/c24-17-4-1-16(19(25)10-17)13-31-22(7-8-27-31)14-3-6-20-23(9-14)32(30-29-20)18-5-2-15-12-26-28-21(15)11-18/h1-12H,13H2,(H,26,28).
What are the key properties of 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole?
6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole has a molecular weight of 443.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]-1-(1H-indazol-6-yl)benzotriazole is sourced from PubChem (CID 155529949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).