1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid

C11H10F6N2O3 — CID 56957928

IUPAC1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(C2CCCCO2)c1C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c12-10(13,14)7-6(9(20)21)8(11(15,16)17)19(18-7)5-3-1-2-4-22-5/h5H,1-4H2,(H,20,21)
InChIKeyKQRDAQORCZXAJE-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.32
Rot. Bonds2

About 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid

1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 56957928) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID56957928
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Name1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(C2CCCCO2)c1C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c12-10(13,14)7-6(9(20)21)8(11(15,16)17)19(18-7)5-3-1-2-4-22-5/h5H,1-4H2,(H,20,21)
InChIKeyKQRDAQORCZXAJE-UHFFFAOYSA-N
XLogP3.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)pyrazole
CID 135319055
(4S)-5-fluoro-1-(oxan-2-yl)-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol
CID 168761808
5-bromo-1-[(2R)-oxan-2-yl]-3-(trifluoromethyl)indazole
CID 129411061
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 121484887
5-(4-methylphenyl)-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 59408776
5-(2-bromophenyl)-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 134266186
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]acetamide
CID 68666867

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid (CID 56957928) is 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(C2CCCCO2)c1C(F)(F)F.
What is the InChIKey of 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KQRDAQORCZXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O3/c12-10(13,14)7-6(9(20)21)8(11(15,16)17)19(18-7)5-3-1-2-4-22-5/h5H,1-4H2,(H,20,21).
What are the key properties of 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 332.20 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 56957928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).