2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate

C16H10F3N4O4- — CID 2024338

About 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate

2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate (PubChem CID 2024338) has the molecular formula C16H10F3N4O4- and a molecular weight of 379.27 g/mol. Its IUPAC name is 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate
• PubChem CID: 2024338
• Molecular Formula: C16H10F3N4O4-
• Molecular Weight: 379.27 g/mol
• Exact Mass: 379.07
• IUPAC Name: 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate
• SMILES: N#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2[C@@H]1c1ccc(OCC(=O)[O-])cc1
• InChI: InChI=1S/C16H11F3N4O4/c17-16(18,19)13-12-11(9(5-20)14(21)27-15(12)23-22-13)7-1-3-8(4-2-7)26-6-10(24)25/h1-4,11H,6,21H2,(H,22,23)(H,24,25)/p-1/t11-/m1/s1
• InChIKey: ZXFDACXTGSEMIH-LLVKDONJSA-M
• XLogP: 0.78
• TPSA: 137.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.27
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate?

The IUPAC name of 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate (CID 2024338) is 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate?

The canonical SMILES for 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate is N#CC1=C(N)Oc2n[nH]c(C(F)(F)F)c2[C@@H]1c1ccc(OCC(=O)[O-])cc1.

What is the InChIKey of 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate?

The InChIKey is ZXFDACXTGSEMIH-LLVKDONJSA-M. The full InChI is InChI=1S/C16H11F3N4O4/c17-16(18,19)13-12-11(9(5-20)14(21)27-15(12)23-22-13)7-1-3-8(4-2-7)26-6-10(24)25/h1-4,11H,6,21H2,(H,22,23)(H,24,25)/p-1/t11-/m1/s1.

What are the key properties of 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate?

2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate has a molecular weight of 379.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 2024338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).