2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

C22H18ClFN8O — CID 122622518

IUPAC2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3C(CO)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28)
InChIKeyXNEKZHJLYPYEDG-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (PubChem CID 122622518) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
PubChem CID122622518
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3C(CO)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28)
InChIKeyXNEKZHJLYPYEDG-UHFFFAOYSA-N
XLogP3.74
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (CID 122622518) is 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is Cn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3C(CO)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The InChIKey is XNEKZHJLYPYEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol has a molecular weight of 464.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is sourced from PubChem (CID 122622518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).