(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone

C17H17N3OS — CID 5329796

IUPAC(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone
SMILESCCCCSc1c(C(=O)c2ccccc2)cnc2[nH]ncc12
InChIInChI=1S/C17H17N3OS/c1-2-3-9-22-16-13(10-18-17-14(16)11-19-20-17)15(21)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,18,19,20)
InChIKeyFACHZFAWMXYQIT-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.08
Rot. Bonds6

About (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone

(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone (PubChem CID 5329796) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone
PubChem CID5329796
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone
SMILESCCCCSc1c(C(=O)c2ccccc2)cnc2[nH]ncc12
InChIInChI=1S/C17H17N3OS/c1-2-3-9-22-16-13(10-18-17-14(16)11-19-20-17)15(21)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,18,19,20)
InChIKeyFACHZFAWMXYQIT-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone?
The IUPAC name of (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone (CID 5329796) is (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone.
What is the SMILES notation for (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone?
The canonical SMILES for (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone is CCCCSc1c(C(=O)c2ccccc2)cnc2[nH]ncc12.
What is the InChIKey of (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone?
The InChIKey is FACHZFAWMXYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-3-9-22-16-13(10-18-17-14(16)11-19-20-17)15(21)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,18,19,20).
What are the key properties of (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone?
(4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone has a molecular weight of 311.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfanyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-phenylmethanone is sourced from PubChem (CID 5329796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).