6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one

C17H13ClN4O — CID 155295377

IUPAC6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one
SMILESCn1cc(-c2cccc(Cl)c2C2C=CC3=NC(=O)NC3=C2)cn1
InChIInChI=1S/C17H13ClN4O/c1-22-9-11(8-19-22)12-3-2-4-13(18)16(12)10-5-6-14-15(7-10)21-17(23)20-14/h2-10H,1H3,(H,21,23)
InChIKeyIVNXYQASVFWTOR-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.44
Rot. Bonds2

About 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one

6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one (PubChem CID 155295377) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one
PubChem CID155295377
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one
SMILESCn1cc(-c2cccc(Cl)c2C2C=CC3=NC(=O)NC3=C2)cn1
InChIInChI=1S/C17H13ClN4O/c1-22-9-11(8-19-22)12-3-2-4-13(18)16(12)10-5-6-14-15(7-10)21-17(23)20-14/h2-10H,1H3,(H,21,23)
InChIKeyIVNXYQASVFWTOR-UHFFFAOYSA-N
XLogP3.44
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one?
The IUPAC name of 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one (CID 155295377) is 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one is Cn1cc(-c2cccc(Cl)c2C2C=CC3=NC(=O)NC3=C2)cn1.
What is the InChIKey of 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one?
The InChIKey is IVNXYQASVFWTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-22-9-11(8-19-22)12-3-2-4-13(18)16(12)10-5-6-14-15(7-10)21-17(23)20-14/h2-10H,1H3,(H,21,23).
What are the key properties of 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one?
6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one has a molecular weight of 324.77 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(1-methylpyrazol-4-yl)phenyl]-1,6-dihydrobenzimidazol-2-one is sourced from PubChem (CID 155295377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).