5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

C19H12ClF3N6O3 — CID 134327734

IUPAC5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)c(F)c4F)cc23)cn1
InChIInChI=1S/C19H12ClF3N6O3/c1-28-7-8(5-25-28)18-9-2-11(24-6-13(9)29(27-18)19(31)32)15-10(21)3-12(16(22)17(15)23)26-14(30)4-20/h2-3,5-7H,4H2,1H3,(H,26,30)(H,31,32)
InChIKeyVGQYHEAUADGRKR-UHFFFAOYSA-N
MW464.79 g/mol
LogP3.62
Rot. Bonds4

About 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134327734) has the molecular formula C19H12ClF3N6O3 and a molecular weight of 464.79 g/mol. Its IUPAC name is 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID134327734
Molecular FormulaC19H12ClF3N6O3
Molecular Weight464.79 g/mol
Exact Mass464.06
IUPAC Name5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)c(F)c4F)cc23)cn1
InChIInChI=1S/C19H12ClF3N6O3/c1-28-7-8(5-25-28)18-9-2-11(24-6-13(9)29(27-18)19(31)32)15-10(21)3-12(16(22)17(15)23)26-14(30)4-20/h2-3,5-7H,4H2,1H3,(H,26,30)(H,31,32)
InChIKeyVGQYHEAUADGRKR-UHFFFAOYSA-N
XLogP3.62
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-2,6-difluorophenyl)-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
CID 134328098
5-[2-chloro-4-[(2-chloroacetyl)amino]-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
CID 134327787
tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
CID 134327693
2-chloro-N-[3-chloro-5-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazol-5-yl]phenyl]acetamide
CID 175348038
N-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 134327875
3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]benzaldehyde
CID 140850927
3-[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylpropan-1-amine
CID 149353664
2-[[5-(4-ethenyl-2-fluoro-6-methylphenyl)-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 140850928
4-[[3,5-difluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]-1-methylpyrazol-3-amine
CID 175348089
5-chloro-4-[5-chloro-3-(1-methylpyrazol-4-yl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356866
tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
CID 134341587
N-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 166233377

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134327734) is 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is Cn1cc(-c2nn(C(=O)O)c3cnc(-c4c(F)cc(NC(=O)CCl)c(F)c4F)cc23)cn1.
What is the InChIKey of 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is VGQYHEAUADGRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O3/c1-28-7-8(5-25-28)18-9-2-11(24-6-13(9)29(27-18)19(31)32)15-10(21)3-12(16(22)17(15)23)26-14(30)4-20/h2-3,5-7H,4H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 464.79 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloroacetyl)amino]-2,3,6-trifluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134327734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).