5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C10H11F3N2O3 — CID 175535129

IUPAC5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)n[nH]c1C1CCCOC1
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)8-6(9(16)17)7(14-15-8)5-2-1-3-18-4-5/h5H,1-4H2,(H,14,15)(H,16,17)
InChIKeyHONWVZQGMUMQRE-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.02
Rot. Bonds2

About 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 175535129) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID175535129
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)n[nH]c1C1CCCOC1
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)8-6(9(16)17)7(14-15-8)5-2-1-3-18-4-5/h5H,1-4H2,(H,14,15)(H,16,17)
InChIKeyHONWVZQGMUMQRE-UHFFFAOYSA-N
XLogP2.02
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CID 175535129) is 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)n[nH]c1C1CCCOC1.
What is the InChIKey of 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is HONWVZQGMUMQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c11-10(12,13)8-6(9(16)17)7(14-15-8)5-2-1-3-18-4-5/h5H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid?
5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 175535129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).