3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid

C17H11F2N5O2 — CID 134341487

IUPAC3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C(=O)O)cc4F)cc23)cn1
InChIInChI=1S/C17H11F2N5O2/c1-24-7-9(5-21-24)16-10-4-13(20-6-14(10)22-23-16)15-11(18)2-8(17(25)26)3-12(15)19/h2-7H,1H3,(H,22,23)(H,25,26)
InChIKeyNRSONVULSVOPPZ-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.00
Rot. Bonds3

About 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid

3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid (PubChem CID 134341487) has the molecular formula C17H11F2N5O2 and a molecular weight of 355.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid
PubChem CID134341487
Molecular FormulaC17H11F2N5O2
Molecular Weight355.30 g/mol
Exact Mass355.09
IUPAC Name3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid
SMILESCn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C(=O)O)cc4F)cc23)cn1
InChIInChI=1S/C17H11F2N5O2/c1-24-7-9(5-21-24)16-10-4-13(20-6-14(10)22-23-16)15-11(18)2-8(17(25)26)3-12(15)19/h2-7H,1H3,(H,22,23)(H,25,26)
InChIKeyNRSONVULSVOPPZ-UHFFFAOYSA-N
XLogP3.00
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid (CID 134341487) is 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid is Cn1cc(-c2n[nH]c3cnc(-c4c(F)cc(C(=O)O)cc4F)cc23)cn1.
What is the InChIKey of 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid?
The InChIKey is NRSONVULSVOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O2/c1-24-7-9(5-21-24)16-10-4-13(20-6-14(10)22-23-16)15-11(18)2-8(17(25)26)3-12(15)19/h2-7H,1H3,(H,22,23)(H,25,26).
What are the key properties of 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid?
3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid has a molecular weight of 355.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 134341487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).