5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid

C15H16F2N2O3 — CID 136928650

IUPAC5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1
InChIInChI=1S/C15H16F2N2O3/c1-7(2)8-4-9(13(20)10(5-8)14(16)17)12-6-11(15(21)22)18-19(12)3/h4-7,14,20H,1-3H3,(H,21,22)
InChIKeyIRQVJNLZBGWPGO-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.55
Rot. Bonds4

About 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136928650) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136928650
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1
InChIInChI=1S/C15H16F2N2O3/c1-7(2)8-4-9(13(20)10(5-8)14(16)17)12-6-11(15(21)22)18-19(12)3/h4-7,14,20H,1-3H3,(H,21,22)
InChIKeyIRQVJNLZBGWPGO-UHFFFAOYSA-N
XLogP3.55
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid (CID 136928650) is 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid is CC(C)c1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IRQVJNLZBGWPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-7(2)8-4-9(13(20)10(5-8)14(16)17)12-6-11(15(21)22)18-19(12)3/h4-7,14,20H,1-3H3,(H,21,22).
What are the key properties of 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136928650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).