1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid

C11H11F3N4O4 — CID 166738244

IUPAC1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnn(CC(O)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C11H11F3N4O4/c12-11(13,14)10(21,22)6-18-4-7(1-15-18)3-17-5-8(2-16-17)9(19)20/h1-2,4-5,21-22H,3,6H2,(H,19,20)
InChIKeyCASKSIPFBJFECZ-UHFFFAOYSA-N
MW320.23 g/mol
LogP0.07
Rot. Bonds5

About 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid

1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 166738244) has the molecular formula C11H11F3N4O4 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID166738244
Molecular FormulaC11H11F3N4O4
Molecular Weight320.23 g/mol
Exact Mass320.07
IUPAC Name1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cnn(CC(O)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C11H11F3N4O4/c12-11(13,14)10(21,22)6-18-4-7(1-15-18)3-17-5-8(2-16-17)9(19)20/h1-2,4-5,21-22H,3,6H2,(H,19,20)
InChIKeyCASKSIPFBJFECZ-UHFFFAOYSA-N
XLogP0.07
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 166738244) is 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cnn(CC(O)(O)C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is CASKSIPFBJFECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O4/c12-11(13,14)10(21,22)6-18-4-7(1-15-18)3-17-5-8(2-16-17)9(19)20/h1-2,4-5,21-22H,3,6H2,(H,19,20).
What are the key properties of 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 320.23 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,3,3-trifluoro-2,2-dihydroxypropyl)pyrazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166738244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).