3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one

C19H15F3N4O2 — CID 137458537

IUPAC3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2-n2c(=O)[nH]c3cc(F)ccc32)c(F)c1
InChIInChI=1S/C19H15F3N4O2/c1-9-16(17-12(21)7-11(28-3)8-13(17)22)18(25(2)24-9)26-15-5-4-10(20)6-14(15)23-19(26)27/h4-8H,1-3H3,(H,23,27)
InChIKeyLPKDYSROSUFVHL-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.45
Rot. Bonds3

About 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one

3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one (PubChem CID 137458537) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one
PubChem CID137458537
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2-n2c(=O)[nH]c3cc(F)ccc32)c(F)c1
InChIInChI=1S/C19H15F3N4O2/c1-9-16(17-12(21)7-11(28-3)8-13(17)22)18(25(2)24-9)26-15-5-4-10(20)6-14(15)23-19(26)27/h4-8H,1-3H3,(H,23,27)
InChIKeyLPKDYSROSUFVHL-UHFFFAOYSA-N
XLogP3.45
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one (CID 137458537) is 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one is COc1cc(F)c(-c2c(C)nn(C)c2-n2c(=O)[nH]c3cc(F)ccc32)c(F)c1.
What is the InChIKey of 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one?
The InChIKey is LPKDYSROSUFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-9-16(17-12(21)7-11(28-3)8-13(17)22)18(25(2)24-9)26-15-5-4-10(20)6-14(15)23-19(26)27/h4-8H,1-3H3,(H,23,27).
What are the key properties of 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one?
3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one has a molecular weight of 388.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-6-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 137458537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).