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

C20H16ClFN6O3 — CID 134328139

IUPAC5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCc1cc(NC(=O)CCl)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)O)c2cn1
InChIInChI=1S/C20H16ClFN6O3/c1-10-3-12(25-17(29)6-21)4-14(22)18(10)15-5-13-16(8-23-15)28(20(30)31)26-19(13)11-7-24-27(2)9-11/h3-5,7-9H,6H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyOLMSZTGFMMZGCB-UHFFFAOYSA-N
MW442.84 g/mol
LogP3.65
Rot. Bonds4

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

5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134328139) has the molecular formula C20H16ClFN6O3 and a molecular weight of 442.84 g/mol. Its IUPAC name is 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID134328139
Molecular FormulaC20H16ClFN6O3
Molecular Weight442.84 g/mol
Exact Mass442.10
IUPAC Name5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCc1cc(NC(=O)CCl)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)O)c2cn1
InChIInChI=1S/C20H16ClFN6O3/c1-10-3-12(25-17(29)6-21)4-14(22)18(10)15-5-13-16(8-23-15)28(20(30)31)26-19(13)11-7-24-27(2)9-11/h3-5,7-9H,6H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyOLMSZTGFMMZGCB-UHFFFAOYSA-N
XLogP3.65
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134328139) is 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-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-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is Cc1cc(NC(=O)CCl)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)O)c2cn1.
What is the InChIKey of 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is OLMSZTGFMMZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O3/c1-10-3-12(25-17(29)6-21)4-14(22)18(10)15-5-13-16(8-23-15)28(20(30)31)26-19(13)11-7-24-27(2)9-11/h3-5,7-9H,6H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 442.84 g/mol, XLogP of 3.65, 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-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).