1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate

C21H18F2N4O2 — CID 134036765

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H18F2N4O2/c1-14(19-25-17-5-2-3-6-18(17)27(19)21(22)23)29-20(28)16-9-7-15(8-10-16)13-26-12-4-11-24-26/h2-12,14,21H,13H2,1H3
InChIKeyHCVQHZJNTZFXLM-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.59
Rot. Bonds6

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 134036765) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID134036765
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(Cn2cccn2)cc1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H18F2N4O2/c1-14(19-25-17-5-2-3-6-18(17)27(19)21(22)23)29-20(28)16-9-7-15(8-10-16)13-26-12-4-11-24-26/h2-12,14,21H,13H2,1H3
InChIKeyHCVQHZJNTZFXLM-UHFFFAOYSA-N
XLogP4.59
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate (CID 134036765) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate is CC(OC(=O)c1ccc(Cn2cccn2)cc1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is HCVQHZJNTZFXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-14(19-25-17-5-2-3-6-18(17)27(19)21(22)23)29-20(28)16-9-7-15(8-10-16)13-26-12-4-11-24-26/h2-12,14,21H,13H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 396.40 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-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 134036765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).