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

C32H26F2N10O2 — CID 165058896

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

1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 165058896) has the molecular formula C32H26F2N10O2 and a molecular weight of 620.62 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
• PubChem CID: 165058896
• Molecular Formula: C32H26F2N10O2
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
• SMILES: CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.CC(O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1
• InChI: InChI=1S/C16H14FN5O.C16H12FN5O/c2*1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21/h2-6,8-9,11,23H,10H2,1H3;2-6,8-9H,10H2,1H3
• InChIKey: QWJSPSHLEGIFPD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 156.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile (CID 165058896) is 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]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;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile is CC(=O)c1cc(F)ccc1-n1nccc1Cn1cc(C#N)cn1.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;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?

The InChIKey is QWJSPSHLEGIFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O.C16H12FN5O/c2*1-11(23)15-6-13(17)2-3-16(15)22-14(4-5-19-22)10-21-9-12(7-18)8-20-21/h2-6,8-9,11,23H,10H2,1H3;2-6,8-9H,10H2,1H3.

What are the key properties of 1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile?

1-[[2-(2-acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 620.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 165058896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).