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

C19H19F3N2O3 — CID 118626286

IUPAC1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(CO)=C(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)C1
InChIInChI=1S/C19H19F3N2O3/c1-11-5-6-13(10-25)15(7-11)12-3-2-4-14(8-12)24-17(19(20,21)22)16(9-23-24)18(26)27/h2-4,8-9,11,25H,5-7,10H2,1H3,(H,26,27)
InChIKeyCIXYGVMOXFXJMW-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.16
Rot. Bonds4

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

1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626286) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118626286
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(CO)=C(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)C1
InChIInChI=1S/C19H19F3N2O3/c1-11-5-6-13(10-25)15(7-11)12-3-2-4-14(8-12)24-17(19(20,21)22)16(9-23-24)18(26)27/h2-4,8-9,11,25H,5-7,10H2,1H3,(H,26,27)
InChIKeyCIXYGVMOXFXJMW-UHFFFAOYSA-N
XLogP4.16
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626286) is 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1CCC(CO)=C(c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CIXYGVMOXFXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-11-5-6-13(10-25)15(7-11)12-3-2-4-14(8-12)24-17(19(20,21)22)16(9-23-24)18(26)27/h2-4,8-9,11,25H,5-7,10H2,1H3,(H,26,27).
What are the key properties of 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).