3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile

C17H17F2N3O — CID 139329551

IUPAC3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile
SMILESCC1(C(O)(Cc2ccc(F)cc2F)Cn2cncc2C#N)CC1
InChIInChI=1S/C17H17F2N3O/c1-16(4-5-16)17(23,10-22-11-21-9-14(22)8-20)7-12-2-3-13(18)6-15(12)19/h2-3,6,9,11,23H,4-5,7,10H2,1H3
InChIKeyHPZHYFDOTPHJQL-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.81
Rot. Bonds5

About 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile

3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile (PubChem CID 139329551) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile
PubChem CID139329551
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile
SMILESCC1(C(O)(Cc2ccc(F)cc2F)Cn2cncc2C#N)CC1
InChIInChI=1S/C17H17F2N3O/c1-16(4-5-16)17(23,10-22-11-21-9-14(22)8-20)7-12-2-3-13(18)6-15(12)19/h2-3,6,9,11,23H,4-5,7,10H2,1H3
InChIKeyHPZHYFDOTPHJQL-UHFFFAOYSA-N
XLogP2.81
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile (CID 139329551) is 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile is CC1(C(O)(Cc2ccc(F)cc2F)Cn2cncc2C#N)CC1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile?
The InChIKey is HPZHYFDOTPHJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-16(4-5-16)17(23,10-22-11-21-9-14(22)8-20)7-12-2-3-13(18)6-15(12)19/h2-3,6,9,11,23H,4-5,7,10H2,1H3.
What are the key properties of 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile?
3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile has a molecular weight of 317.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-2-hydroxy-2-(1-methylcyclopropyl)propyl]imidazole-4-carbonitrile is sourced from PubChem (CID 139329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).