5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid

C20H15ClF2N6O3 — CID 134328092

IUPAC5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCC(Cl)C(=O)Nc1cc(F)c(-c2cc3c(-c4cnn(C)c4)nn(C(=O)O)c3cn2)c(F)c1
InChIInChI=1S/C20H15ClF2N6O3/c1-9(21)19(30)26-11-3-13(22)17(14(23)4-11)15-5-12-16(7-24-15)29(20(31)32)27-18(12)10-6-25-28(2)8-10/h3-9H,1-2H3,(H,26,30)(H,31,32)
InChIKeyKIJBOLTWIVDQEQ-UHFFFAOYSA-N
MW460.83 g/mol
LogP3.87
Rot. Bonds4

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

5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (PubChem CID 134328092) has the molecular formula C20H15ClF2N6O3 and a molecular weight of 460.83 g/mol. Its IUPAC name is 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
PubChem CID134328092
Molecular FormulaC20H15ClF2N6O3
Molecular Weight460.83 g/mol
Exact Mass460.09
IUPAC Name5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid
SMILESCC(Cl)C(=O)Nc1cc(F)c(-c2cc3c(-c4cnn(C)c4)nn(C(=O)O)c3cn2)c(F)c1
InChIInChI=1S/C20H15ClF2N6O3/c1-9(21)19(30)26-11-3-13(22)17(14(23)4-11)15-5-12-16(7-24-15)29(20(31)32)27-18(12)10-6-25-28(2)8-10/h3-9H,1-2H3,(H,26,30)(H,31,32)
InChIKeyKIJBOLTWIVDQEQ-UHFFFAOYSA-N
XLogP3.87
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 53.87
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-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The IUPAC name of 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid (CID 134328092) is 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is CC(Cl)C(=O)Nc1cc(F)c(-c2cc3c(-c4cnn(C)c4)nn(C(=O)O)c3cn2)c(F)c1.
What is the InChIKey of 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
The InChIKey is KIJBOLTWIVDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O3/c1-9(21)19(30)26-11-3-13(22)17(14(23)4-11)15-5-12-16(7-24-15)29(20(31)32)27-18(12)10-6-25-28(2)8-10/h3-9H,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid?
5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid has a molecular weight of 460.83 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 134328092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).