6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

C26H21F3N4O2 — CID 134335010

About 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 134335010) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 134335010
• Molecular Formula: C26H21F3N4O2
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1[nH]nc2c1C(c1cc(C#Cc3cccc(O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
• InChI: InChI=1S/C26H21F3N4O2/c1-14(2)25(21(13-30)23(31)35-24-22(25)15(3)32-33-24)18-9-17(10-19(12-18)26(27,28)29)8-7-16-5-4-6-20(34)11-16/h4-6,9-12,14,34H,31H2,1-3H3,(H,32,33)
• InChIKey: LTPWNICUTMYBHW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 107.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 134335010) is 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1cc(C#Cc3cccc(O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is LTPWNICUTMYBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-14(2)25(21(13-30)23(31)35-24-22(25)15(3)32-33-24)18-9-17(10-19(12-18)26(27,28)29)8-7-16-5-4-6-20(34)11-16/h4-6,9-12,14,34H,31H2,1-3H3,(H,32,33).

What are the key properties of 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 478.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-[2-(3-hydroxyphenyl)ethynyl]-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 134335010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).