5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C22H21N5O2 — CID 176733027

IUPAC5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnn(CCCO)c3)cc2c1C#N
InChIInChI=1S/C22H21N5O2/c1-13-4-5-20(29)14(2)21(13)18-11-24-22-16(17(18)9-23)8-19(26-22)15-10-25-27(12-15)6-3-7-28/h4-5,8,10-12,28-29H,3,6-7H2,1-2H3,(H,24,26)
InChIKeyFIVAPUPHUHXXGZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.67
Rot. Bonds5

About 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 176733027) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID176733027
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnn(CCCO)c3)cc2c1C#N
InChIInChI=1S/C22H21N5O2/c1-13-4-5-20(29)14(2)21(13)18-11-24-22-16(17(18)9-23)8-19(26-22)15-10-25-27(12-15)6-3-7-28/h4-5,8,10-12,28-29H,3,6-7H2,1-2H3,(H,24,26)
InChIKeyFIVAPUPHUHXXGZ-UHFFFAOYSA-N
XLogP3.67
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 176733027) is 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnn(CCCO)c3)cc2c1C#N.
What is the InChIKey of 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is FIVAPUPHUHXXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13-4-5-20(29)14(2)21(13)18-11-24-22-16(17(18)9-23)8-19(26-22)15-10-25-27(12-15)6-3-7-28/h4-5,8,10-12,28-29H,3,6-7H2,1-2H3,(H,24,26).
What are the key properties of 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 176733027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).