1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid

C14H10F3N3O2 — CID 136986407

IUPAC1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C14H10F3N3O2/c1-20-12(8(6-18-20)13(21)22)10-5-7-3-2-4-9(11(7)19-10)14(15,16)17/h2-6,19H,1H3,(H,21,22)
InChIKeyYDOHNRZYGAFCID-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.29
Rot. Bonds2

About 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid

1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 136986407) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid
PubChem CID136986407
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C14H10F3N3O2/c1-20-12(8(6-18-20)13(21)22)10-5-7-3-2-4-9(11(7)19-10)14(15,16)17/h2-6,19H,1H3,(H,21,22)
InChIKeyYDOHNRZYGAFCID-UHFFFAOYSA-N
XLogP3.29
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid (CID 136986407) is 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-c1cc2cccc(C(F)(F)F)c2[nH]1.
What is the InChIKey of 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YDOHNRZYGAFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c1-20-12(8(6-18-20)13(21)22)10-5-7-3-2-4-9(11(7)19-10)14(15,16)17/h2-6,19H,1H3,(H,21,22).
What are the key properties of 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid?
1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 309.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[7-(trifluoromethyl)-1H-indol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 136986407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).