1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid

C22H21N5O5S — CID 87088917

IUPAC1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)S(=O)(=O)O
InChIInChI=1S/C22H21N5O5S/c1-3-19(33(30,31)32)15-5-4-12(21(23)29)6-16(15)20(28)18-10-25-22-17(18)7-13(8-24-22)14-9-26-27(2)11-14/h4-11,19H,3H2,1-2H3,(H2,23,29)(H,24,25)(H,30,31,32)
InChIKeyDCHUAUKZRLWBOQ-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.63
Rot. Bonds7

About 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid

1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid (PubChem CID 87088917) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid
PubChem CID87088917
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)S(=O)(=O)O
InChIInChI=1S/C22H21N5O5S/c1-3-19(33(30,31)32)15-5-4-12(21(23)29)6-16(15)20(28)18-10-25-22-17(18)7-13(8-24-22)14-9-26-27(2)11-14/h4-11,19H,3H2,1-2H3,(H2,23,29)(H,24,25)(H,30,31,32)
InChIKeyDCHUAUKZRLWBOQ-UHFFFAOYSA-N
XLogP2.63
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid (CID 87088917) is 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid is CCC(c1ccc(C(N)=O)cc1C(=O)c1c[nH]c2ncc(-c3cnn(C)c3)cc12)S(=O)(=O)O.
What is the InChIKey of 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid?
The InChIKey is DCHUAUKZRLWBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-3-19(33(30,31)32)15-5-4-12(21(23)29)6-16(15)20(28)18-10-25-22-17(18)7-13(8-24-22)14-9-26-27(2)11-14/h4-11,19H,3H2,1-2H3,(H2,23,29)(H,24,25)(H,30,31,32).
What are the key properties of 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid?
1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid has a molecular weight of 467.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).