2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C25H19FN4O2 — CID 3381822

About 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 3381822) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 3381822
• Molecular Formula: C25H19FN4O2
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.15
• IUPAC Name: 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cn[nH]c1-c1ccc(F)cc1
• InChI: InChI=1S/C25H19FN4O2/c26-17-8-6-15(7-9-17)24-19(13-29-30-24)22-18(12-27)25(28)32-21-11-16(10-20(31)23(21)22)14-4-2-1-3-5-14/h1-9,13,16,22H,10-11,28H2,(H,29,30)
• InChIKey: MTXLHOVGCJYXCO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 3381822) is 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cn[nH]c1-c1ccc(F)cc1.

What is the InChIKey of 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is MTXLHOVGCJYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2/c26-17-8-6-15(7-9-17)24-19(13-29-30-24)22-18(12-27)25(28)32-21-11-16(10-20(31)23(21)22)14-4-2-1-3-5-14/h1-9,13,16,22H,10-11,28H2,(H,29,30).

What are the key properties of 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?

2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 426.45 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 3381822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).