2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid

C16H13F2N3O3 — CID 19625315

IUPAC2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nccc(-c3ccc(OC(F)F)cc3)c12
InChIInChI=1S/C16H13F2N3O3/c1-9-14-12(10-2-4-11(5-3-10)24-16(17)18)6-7-19-15(14)21(20-9)8-13(22)23/h2-7,16H,8H2,1H3,(H,22,23)
InChIKeyDQAWFYYJGQBDNL-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid

2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid (PubChem CID 19625315) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid
PubChem CID19625315
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nccc(-c3ccc(OC(F)F)cc3)c12
InChIInChI=1S/C16H13F2N3O3/c1-9-14-12(10-2-4-11(5-3-10)24-16(17)18)6-7-19-15(14)21(20-9)8-13(22)23/h2-7,16H,8H2,1H3,(H,22,23)
InChIKeyDQAWFYYJGQBDNL-UHFFFAOYSA-N
XLogP3.09
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyclopropyl-4-[3-(difluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-1-yl]acetic acid
CID 19625334
N-[1-(4-methoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506042
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506001
N-(2-methoxyethyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487081
N-[1-(4-tert-butylphenyl)ethyl]-2-[4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19506082
2-[6-[3-(difluoromethoxy)phenyl]-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 19497189
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487010
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-methoxypropyl)acetamide
CID 19485148
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
N-cyclopentyl-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485247
N-(2,6-dimethylphenyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485302
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19485232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid (CID 19625315) is 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid is Cc1nn(CC(=O)O)c2nccc(-c3ccc(OC(F)F)cc3)c12.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid?
The InChIKey is DQAWFYYJGQBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-9-14-12(10-2-4-11(5-3-10)24-16(17)18)6-7-19-15(14)21(20-9)8-13(22)23/h2-7,16H,8H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid?
2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid has a molecular weight of 333.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)phenyl]-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 19625315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).