1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one

C23H27N3O2 — CID 159423180

IUPAC1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one
SMILESCc1cc(OCC(=O)CCCCc2ccccc2)nc2c1c(C1CC1)nn2C
InChIInChI=1S/C23H27N3O2/c1-16-14-20(24-23-21(16)22(18-12-13-18)25-26(23)2)28-15-19(27)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15H2,1-2H3
InChIKeyLQACEHGJVBGWKF-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.52
Rot. Bonds9

About 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one

1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one (PubChem CID 159423180) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one
PubChem CID159423180
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one
SMILESCc1cc(OCC(=O)CCCCc2ccccc2)nc2c1c(C1CC1)nn2C
InChIInChI=1S/C23H27N3O2/c1-16-14-20(24-23-21(16)22(18-12-13-18)25-26(23)2)28-15-19(27)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15H2,1-2H3
InChIKeyLQACEHGJVBGWKF-UHFFFAOYSA-N
XLogP4.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one?
The IUPAC name of 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one (CID 159423180) is 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one.
What is the SMILES notation for 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one?
The canonical SMILES for 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one is Cc1cc(OCC(=O)CCCCc2ccccc2)nc2c1c(C1CC1)nn2C.
What is the InChIKey of 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one?
The InChIKey is LQACEHGJVBGWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-14-20(24-23-21(16)22(18-12-13-18)25-26(23)2)28-15-19(27)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15H2,1-2H3.
What are the key properties of 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one?
1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one has a molecular weight of 377.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)oxy-6-phenylhexan-2-one is sourced from PubChem (CID 159423180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).