5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one

C22H15ClN8O — CID 162477075

IUPAC5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)ccn1
InChIInChI=1S/C22H15ClN8O/c1-12-8-15(4-6-24-12)30-19(5-7-25-30)13-9-16(23)21-20(10-13)31(29-28-21)14-2-3-17-18(11-14)27-22(32)26-17/h2-11H,1H3,(H2,26,27,32)
InChIKeyTXYQTMIYFFTEFZ-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.80
Rot. Bonds3

About 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one

5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 162477075) has the molecular formula C22H15ClN8O and a molecular weight of 442.87 g/mol. Its IUPAC name is 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID162477075
Molecular FormulaC22H15ClN8O
Molecular Weight442.87 g/mol
Exact Mass442.11
IUPAC Name5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)ccn1
InChIInChI=1S/C22H15ClN8O/c1-12-8-15(4-6-24-12)30-19(5-7-25-30)13-9-16(23)21-20(10-13)31(29-28-21)14-2-3-17-18(11-14)27-22(32)26-17/h2-11H,1H3,(H2,26,27,32)
InChIKeyTXYQTMIYFFTEFZ-UHFFFAOYSA-N
XLogP3.80
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 162477075) is 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is Cc1cc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)ccn1.
What is the InChIKey of 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is TXYQTMIYFFTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN8O/c1-12-8-15(4-6-24-12)30-19(5-7-25-30)13-9-16(23)21-20(10-13)31(29-28-21)14-2-3-17-18(11-14)27-22(32)26-17/h2-11H,1H3,(H2,26,27,32).
What are the key properties of 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 442.87 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-[2-(2-methyl-4-pyridinyl)pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 162477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).