5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid

C9H9F3N2O3 — CID 175470404

IUPAC5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(C(F)C(F)F)OC2
InChIInChI=1S/C9H9F3N2O3/c10-6(8(11)12)5-1-3-4(2-17-5)13-14-7(3)9(15)16/h5-6,8H,1-2H2,(H,13,14)(H,15,16)
InChIKeyPZZVFYVHPQVWES-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.15
Rot. Bonds3

About 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid

5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid (PubChem CID 175470404) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
PubChem CID175470404
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2c1CC(C(F)C(F)F)OC2
InChIInChI=1S/C9H9F3N2O3/c10-6(8(11)12)5-1-3-4(2-17-5)13-14-7(3)9(15)16/h5-6,8H,1-2H2,(H,13,14)(H,15,16)
InChIKeyPZZVFYVHPQVWES-UHFFFAOYSA-N
XLogP1.15
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid (CID 175470404) is 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c2c1CC(C(F)C(F)F)OC2.
What is the InChIKey of 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
The InChIKey is PZZVFYVHPQVWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-6(8(11)12)5-1-3-4(2-17-5)13-14-7(3)9(15)16/h5-6,8H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid?
5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 175470404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).