1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole

C22H20F2N4O2 — CID 137458559

IUPAC1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole
SMILESC=CCOc1ccc2c(c1)ncn2-c1c(-c2c(F)cc(OC)cc2F)c(C)nn1C
InChIInChI=1S/C22H20F2N4O2/c1-5-8-30-14-6-7-19-18(11-14)25-12-28(19)22-20(13(2)26-27(22)3)21-16(23)9-15(29-4)10-17(21)24/h5-7,9-12H,1,8H2,2-4H3
InChIKeyARKUJQPKTKYXAR-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole

1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole (PubChem CID 137458559) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole
PubChem CID137458559
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole
SMILESC=CCOc1ccc2c(c1)ncn2-c1c(-c2c(F)cc(OC)cc2F)c(C)nn1C
InChIInChI=1S/C22H20F2N4O2/c1-5-8-30-14-6-7-19-18(11-14)25-12-28(19)22-20(13(2)26-27(22)3)21-16(23)9-15(29-4)10-17(21)24/h5-7,9-12H,1,8H2,2-4H3
InChIKeyARKUJQPKTKYXAR-UHFFFAOYSA-N
XLogP4.59
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole?
The IUPAC name of 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole (CID 137458559) is 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole.
What is the SMILES notation for 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole?
The canonical SMILES for 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole is C=CCOc1ccc2c(c1)ncn2-c1c(-c2c(F)cc(OC)cc2F)c(C)nn1C.
What is the InChIKey of 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole?
The InChIKey is ARKUJQPKTKYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-5-8-30-14-6-7-19-18(11-14)25-12-28(19)22-20(13(2)26-27(22)3)21-16(23)9-15(29-4)10-17(21)24/h5-7,9-12H,1,8H2,2-4H3.
What are the key properties of 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole?
1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole has a molecular weight of 410.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]-5-prop-2-enoxybenzimidazole is sourced from PubChem (CID 137458559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).