1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile

C16H12FN5O — CID 164718711

IUPAC1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1
InChIInChI=1S/C16H12FN5O/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21/h2-6,8-9H,10H2,1H3
InChIKeyHXIBPZWOVLLUOD-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.33
Rot. Bonds4

About 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile

1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 164718711) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
PubChem CID164718711
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
SMILESCC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1
InChIInChI=1S/C16H12FN5O/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21/h2-6,8-9H,10H2,1H3
InChIKeyHXIBPZWOVLLUOD-UHFFFAOYSA-N
XLogP2.33
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.33
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)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile (CID 164718711) is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile is CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.
What is the InChIKey of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?
The InChIKey is HXIBPZWOVLLUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21/h2-6,8-9H,10H2,1H3.
What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?
1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 309.30 g/mol, XLogP of 2.33, 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)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 164718711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).