1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile

C17H14FN5O — CID 164719394

IUPAC1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1
InChIInChI=1S/C17H14FN5O/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10H,9H2,1-2H3
InChIKeyRGBGDJCNOWKUTP-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.64
Rot. Bonds4

About 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile

1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164719394) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
PubChem CID164719394
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1
InChIInChI=1S/C17H14FN5O/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10H,9H2,1-2H3
InChIKeyRGBGDJCNOWKUTP-UHFFFAOYSA-N
XLogP2.64
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile (CID 164719394) is 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile is CC(=O)c1cc(F)ccc1-n1nc(C)cc1Cn1cnc(C#N)c1.
What is the InChIKey of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is RGBGDJCNOWKUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c1-11-5-15(9-22-8-14(7-19)20-10-22)23(21-11)17-4-3-13(18)6-16(17)12(2)24/h3-6,8,10H,9H2,1-2H3.
What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile?
1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 323.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164719394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).