2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid

C15H15F2N3O4 — CID 171382939

IUPAC2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid
SMILESCN(C)C(=O)Cn1cc(-c2ccc(C(=O)O)c(OC(F)F)c2)cn1
InChIInChI=1S/C15H15F2N3O4/c1-19(2)13(21)8-20-7-10(6-18-20)9-3-4-11(14(22)23)12(5-9)24-15(16)17/h3-7,15H,8H2,1-2H3,(H,22,23)
InChIKeyCERHOGAPJFWCCY-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.94
Rot. Bonds6

About 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid

2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid (PubChem CID 171382939) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid
PubChem CID171382939
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid
SMILESCN(C)C(=O)Cn1cc(-c2ccc(C(=O)O)c(OC(F)F)c2)cn1
InChIInChI=1S/C15H15F2N3O4/c1-19(2)13(21)8-20-7-10(6-18-20)9-3-4-11(14(22)23)12(5-9)24-15(16)17/h3-7,15H,8H2,1-2H3,(H,22,23)
InChIKeyCERHOGAPJFWCCY-UHFFFAOYSA-N
XLogP1.94
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid (CID 171382939) is 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid is CN(C)C(=O)Cn1cc(-c2ccc(C(=O)O)c(OC(F)F)c2)cn1.
What is the InChIKey of 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid?
The InChIKey is CERHOGAPJFWCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-19(2)13(21)8-20-7-10(6-18-20)9-3-4-11(14(22)23)12(5-9)24-15(16)17/h3-7,15H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid?
2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 339.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 171382939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).