4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine

C20H25N3O4S — CID 159175096

IUPAC4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1c(CC2CCOCC2)nn2ccccc12
InChIInChI=1S/C13H17N3O.C7H8O3S/c14-13-11(9-10-4-7-17-8-5-10)15-16-6-2-1-3-12(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,10H,4-5,7-9,14H2;2-5H,1H3,(H,8,9,10)
InChIKeyKMEHHMZSKVBFHI-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.13
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine

4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine (PubChem CID 159175096) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine
PubChem CID159175096
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1c(CC2CCOCC2)nn2ccccc12
InChIInChI=1S/C13H17N3O.C7H8O3S/c14-13-11(9-10-4-7-17-8-5-10)15-16-6-2-1-3-12(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,10H,4-5,7-9,14H2;2-5H,1H3,(H,8,9,10)
InChIKeyKMEHHMZSKVBFHI-UHFFFAOYSA-N
XLogP3.13
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine (CID 159175096) is 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine is Cc1ccc(S(=O)(=O)O)cc1.Nc1c(CC2CCOCC2)nn2ccccc12.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine?
The InChIKey is KMEHHMZSKVBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C7H8O3S/c14-13-11(9-10-4-7-17-8-5-10)15-16-6-2-1-3-12(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6,10H,4-5,7-9,14H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine?
4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine has a molecular weight of 403.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine is sourced from PubChem (CID 159175096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).