3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid

C17H13F2N3O3 — CID 155286976

IUPAC3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(OC(F)F)c(-c3ccccn3)c2)c1C(=O)O
InChIInChI=1S/C17H13F2N3O3/c1-9-14(16(23)24)15(22-21-9)10-5-6-13(25-17(18)19)11(8-10)12-4-2-3-7-20-12/h2-8,17H,1H3,(H,21,22)(H,23,24)
InChIKeyVATHGAWRTOXGPX-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.75
Rot. Bonds5

About 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid

3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 155286976) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID155286976
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc(OC(F)F)c(-c3ccccn3)c2)c1C(=O)O
InChIInChI=1S/C17H13F2N3O3/c1-9-14(16(23)24)15(22-21-9)10-5-6-13(25-17(18)19)11(8-10)12-4-2-3-7-20-12/h2-8,17H,1H3,(H,21,22)(H,23,24)
InChIKeyVATHGAWRTOXGPX-UHFFFAOYSA-N
XLogP3.75
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid (CID 155286976) is 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(-c2ccc(OC(F)F)c(-c3ccccn3)c2)c1C(=O)O.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is VATHGAWRTOXGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c1-9-14(16(23)24)15(22-21-9)10-5-6-13(25-17(18)19)11(8-10)12-4-2-3-7-20-12/h2-8,17H,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid?
3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 155286976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).