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

C24H17ClFN7O — CID 146433308

IUPAC5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H17ClFN7O/c1-13-2-3-14(18(26)8-13)12-32-21(6-7-27-32)15-9-17(25)23-22(10-15)33(31-30-23)16-4-5-19-20(11-16)29-24(34)28-19/h2-11H,12H2,1H3,(H2,28,29,34)
InChIKeySMIHOMSONCDJJI-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.60
Rot. Bonds4

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

5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 146433308) has the molecular formula C24H17ClFN7O and a molecular weight of 473.90 g/mol. Its IUPAC name is 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID146433308
Molecular FormulaC24H17ClFN7O
Molecular Weight473.90 g/mol
Exact Mass473.12
IUPAC Name5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1
InChIInChI=1S/C24H17ClFN7O/c1-13-2-3-14(18(26)8-13)12-32-21(6-7-27-32)15-9-17(25)23-22(10-15)33(31-30-23)16-4-5-19-20(11-16)29-24(34)28-19/h2-11H,12H2,1H3,(H2,28,29,34)
InChIKeySMIHOMSONCDJJI-UHFFFAOYSA-N
XLogP4.60
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 146433308) is 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)c(F)c1.
What is the InChIKey of 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SMIHOMSONCDJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O/c1-13-2-3-14(18(26)8-13)12-32-21(6-7-27-32)15-9-17(25)23-22(10-15)33(31-30-23)16-4-5-19-20(11-16)29-24(34)28-19/h2-11H,12H2,1H3,(H2,28,29,34).
What are the key properties of 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 473.90 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]benzotriazol-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 146433308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).