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

C18H18F3N3O3 — CID 118626276

IUPAC1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO
InChIInChI=1S/C18H18F3N3O3/c1-10-4-2-5-11(13(10)9-25)14-6-3-7-15(23-14)24-16(18(19,20)21)12(8-22-24)17(26)27/h3,6-8,10,25H,2,4-5,9H2,1H3,(H,26,27)
InChIKeyIMSCBSVTMKSDGY-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.55
Rot. Bonds4

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

1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626276) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118626276
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO
InChIInChI=1S/C18H18F3N3O3/c1-10-4-2-5-11(13(10)9-25)14-6-3-7-15(23-14)24-16(18(19,20)21)12(8-22-24)17(26)27/h3,6-8,10,25H,2,4-5,9H2,1H3,(H,26,27)
InChIKeyIMSCBSVTMKSDGY-UHFFFAOYSA-N
XLogP3.55
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.55
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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626276) is 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1CCCC(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)=C1CO.
What is the InChIKey of 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IMSCBSVTMKSDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-4-2-5-11(13(10)9-25)14-6-3-7-15(23-14)24-16(18(19,20)21)12(8-22-24)17(26)27/h3,6-8,10,25H,2,4-5,9H2,1H3,(H,26,27).
What are the key properties of 1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-(hydroxymethyl)-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 3.55, 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-methylcyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).