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

C22H14Cl2N8O — CID 155543687

IUPAC5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1
InChIInChI=1S/C22H14Cl2N8O/c23-13-1-2-14(25-10-13)11-31-19(5-6-26-31)12-7-16(24)21-20(8-12)32(30-29-21)15-3-4-17-18(9-15)28-22(33)27-17/h1-10H,11H2,(H2,27,28,33)
InChIKeyKFGULMUSOJKNHW-UHFFFAOYSA-N
MW477.32 g/mol
LogP4.20
Rot. Bonds4

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

5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 155543687) has the molecular formula C22H14Cl2N8O and a molecular weight of 477.32 g/mol. Its IUPAC name is 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID155543687
Molecular FormulaC22H14Cl2N8O
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Name5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1
InChIInChI=1S/C22H14Cl2N8O/c23-13-1-2-14(25-10-13)11-31-19(5-6-26-31)12-7-16(24)21-20(8-12)32(30-29-21)15-3-4-17-18(9-15)28-22(33)27-17/h1-10H,11H2,(H2,27,28,33)
InChIKeyKFGULMUSOJKNHW-UHFFFAOYSA-N
XLogP4.20
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 54.20
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-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 155543687) is 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(-n3nnc4c(Cl)cc(-c5ccnn5Cc5ccc(Cl)cn5)cc43)cc2[nH]1.
What is the InChIKey of 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KFGULMUSOJKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N8O/c23-13-1-2-14(25-10-13)11-31-19(5-6-26-31)12-7-16(24)21-20(8-12)32(30-29-21)15-3-4-17-18(9-15)28-22(33)27-17/h1-10H,11H2,(H2,27,28,33).
What are the key properties of 5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[4-chloro-6-[2-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 477.32 g/mol, XLogP of 4.20, 4 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-[(5-chloro-2-pyridinyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 155543687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).