4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile

C20H15F2N3O — CID 155295767

IUPAC4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
SMILESCc1cc(-c2cc(C#N)ccc2O[C@@H]2C[C@@H]2c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1
InChIKeyQPKQDLGTZJBNKZ-FOIQADDNSA-N
MW351.36 g/mol
LogP4.47
Rot. Bonds4

About 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile

4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile (PubChem CID 155295767) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
PubChem CID155295767
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
SMILESCc1cc(-c2cc(C#N)ccc2O[C@@H]2C[C@@H]2c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1
InChIKeyQPKQDLGTZJBNKZ-FOIQADDNSA-N
XLogP4.47
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile?
The IUPAC name of 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile (CID 155295767) is 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile?
The canonical SMILES for 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile is Cc1cc(-c2cc(C#N)ccc2O[C@@H]2C[C@@H]2c2ccc(F)cc2F)n[nH]1.
What is the InChIKey of 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile?
The InChIKey is QPKQDLGTZJBNKZ-FOIQADDNSA-N. The full InChI is InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile?
4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile has a molecular weight of 351.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile is sourced from PubChem (CID 155295767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).