3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea

C27H24N6O2 — CID 86613318

IUPAC3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(C=O)cc4)cc23)cc1
InChIInChI=1S/C27H24N6O2/c1-32(2)27(35)29-20-10-8-19(9-11-20)25-23(15-33(3)31-25)21-12-13-28-26-22(21)14-24(30-26)18-6-4-17(16-34)5-7-18/h4-16H,1-3H3,(H,28,30)(H,29,35)
InChIKeyUUJDFTVNWVRYMK-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.20
Rot. Bonds5

About 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 86613318) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID86613318
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(C=O)cc4)cc23)cc1
InChIInChI=1S/C27H24N6O2/c1-32(2)27(35)29-20-10-8-19(9-11-20)25-23(15-33(3)31-25)21-12-13-28-26-22(21)14-24(30-26)18-6-4-17(16-34)5-7-18/h4-16H,1-3H3,(H,28,30)(H,29,35)
InChIKeyUUJDFTVNWVRYMK-UHFFFAOYSA-N
XLogP5.20
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 86613318) is 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(C=O)cc4)cc23)cc1.
What is the InChIKey of 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is UUJDFTVNWVRYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-32(2)27(35)29-20-10-8-19(9-11-20)25-23(15-33(3)31-25)21-12-13-28-26-22(21)14-24(30-26)18-6-4-17(16-34)5-7-18/h4-16H,1-3H3,(H,28,30)(H,29,35).
What are the key properties of 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 464.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(4-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 86613318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).