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

C11H13F3N2O3 — CID 166528462

IUPAC1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CC1CCOCC1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)9-5-8(10(17)18)16(15-9)6-7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,17,18)
InChIKeyPTNJLZMAPWMBPV-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.03
Rot. Bonds3

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

1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 166528462) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID166528462
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CC1CCOCC1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)9-5-8(10(17)18)16(15-9)6-7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,17,18)
InChIKeyPTNJLZMAPWMBPV-UHFFFAOYSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 19622818
1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 155271877
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 124926405
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
CID 55065971
5-methyl-1-(oxetan-3-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 169072222
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591
1-(oxan-4-ylmethyl)indazole-3-carboxylic acid
CID 55178208
2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 171992604
3-cyclopropyl-4-(difluoromethyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxylic acid
CID 166528366
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
3-cyano-1-(cyclohexylmethyl)pyrazole-5-carboxylic acid
CID 166528881

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 166528462) is 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is PTNJLZMAPWMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)9-5-8(10(17)18)16(15-9)6-7-1-3-19-4-2-7/h5,7H,1-4,6H2,(H,17,18).
What are the key properties of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166528462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).