1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H13F3N2O3 — CID 135132305

IUPAC1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC1CC=Cc2c1cccc2-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-13-7-3-4-9-10(13)5-2-6-12(9)21-14(16(17,18)19)11(8-20-21)15(22)23/h2-6,8,13H,7H2,1H3,(H,22,23)
InChIKeyRPVILAROWBDTDA-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.69
Rot. Bonds3

About 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 135132305) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID135132305
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOC1CC=Cc2c1cccc2-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H13F3N2O3/c1-24-13-7-3-4-9-10(13)5-2-6-12(9)21-14(16(17,18)19)11(8-20-21)15(22)23/h2-6,8,13H,7H2,1H3,(H,22,23)
InChIKeyRPVILAROWBDTDA-UHFFFAOYSA-N
XLogP3.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 135132305) is 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC1CC=Cc2c1cccc2-n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RPVILAROWBDTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-13-7-3-4-9-10(13)5-2-6-12(9)21-14(16(17,18)19)11(8-20-21)15(22)23/h2-6,8,13H,7H2,1H3,(H,22,23).
What are the key properties of 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 338.29 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-5,6-dihydronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 135132305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).