1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide

C22H19N5O3S — CID 87500483

IUPAC1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)N(S)C(=O)Nc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C22H19N5O3S/c1-14-19-11-15(13-23-20(19)26(2)25-14)21(28)27(31)22(29)24-16-7-6-10-18(12-16)30-17-8-4-3-5-9-17/h3-13,31H,1-2H3,(H,24,29)
InChIKeyNIVFBKVOFANKAI-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.59
Rot. Bonds4

About 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide

1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 87500483) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID87500483
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)N(S)C(=O)Nc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C22H19N5O3S/c1-14-19-11-15(13-23-20(19)26(2)25-14)21(28)27(31)22(29)24-16-7-6-10-18(12-16)30-17-8-4-3-5-9-17/h3-13,31H,1-2H3,(H,24,29)
InChIKeyNIVFBKVOFANKAI-UHFFFAOYSA-N
XLogP4.59
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide (CID 87500483) is 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)N(S)C(=O)Nc3cccc(Oc4ccccc4)c3)cc12.
What is the InChIKey of 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is NIVFBKVOFANKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14-19-11-15(13-23-20(19)26(2)25-14)21(28)27(31)22(29)24-16-7-6-10-18(12-16)30-17-8-4-3-5-9-17/h3-13,31H,1-2H3,(H,24,29).
What are the key properties of 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide?
1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(3-phenoxyphenyl)carbamoyl]-N-sulfanylpyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87500483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).