1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile

C17H16FN5O — CID 164719273

IUPAC1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C
InChIInChI=1S/C17H16FN5O/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23/h3-5,7,9-11,24H,8H2,1-2H3
InChIKeyWXCSVJGDLYPAMA-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.40
Rot. Bonds4

About 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile

1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164719273) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
PubChem CID164719273
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C
InChIInChI=1S/C17H16FN5O/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23/h3-5,7,9-11,24H,8H2,1-2H3
InChIKeyWXCSVJGDLYPAMA-UHFFFAOYSA-N
XLogP2.40
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (CID 164719273) is 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is CC(O)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C.
What is the InChIKey of 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is WXCSVJGDLYPAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11(24)16-5-13(18)3-4-15(16)17-12(7-21-22(17)2)8-23-9-14(6-19)20-10-23/h3-5,7,9-11,24H,8H2,1-2H3.
What are the key properties of 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 325.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164719273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).