1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H16F3N3O3 — CID 118626257

IUPAC1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO
InChIInChI=1S/C17H16F3N3O3/c1-9-5-6-10(12(9)8-24)13-3-2-4-14(22-13)23-15(17(18,19)20)11(7-21-23)16(25)26/h2-4,7,9,24H,5-6,8H2,1H3,(H,25,26)
InChIKeyMRVWHUACGHRDEO-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.16
Rot. Bonds4

About 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626257) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118626257
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO
InChIInChI=1S/C17H16F3N3O3/c1-9-5-6-10(12(9)8-24)13-3-2-4-14(22-13)23-15(17(18,19)20)11(7-21-23)16(25)26/h2-4,7,9,24H,5-6,8H2,1H3,(H,25,26)
InChIKeyMRVWHUACGHRDEO-UHFFFAOYSA-N
XLogP3.16
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626257) is 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1CCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO.
What is the InChIKey of 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is MRVWHUACGHRDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-9-5-6-10(12(9)8-24)13-3-2-4-14(22-13)23-15(17(18,19)20)11(7-21-23)16(25)26/h2-4,7,9,24H,5-6,8H2,1H3,(H,25,26).
What are the key properties of 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(hydroxymethyl)-3-methylcyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).