3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine

C25H22N6O — CID 58404916

IUPAC3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
SMILESCOc1cc(-c2cnn(C)c2)cn2ncc(C#Cc3c(C)nn(-c4ccccc4)c3C)c12
InChIInChI=1S/C25H22N6O/c1-17-23(18(2)31(28-17)22-8-6-5-7-9-22)11-10-19-13-27-30-16-20(12-24(32-4)25(19)30)21-14-26-29(3)15-21/h5-9,12-16H,1-4H3
InChIKeyKJOCZNGOJVCTAR-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.95
Rot. Bonds3

About 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine

3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine (PubChem CID 58404916) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
PubChem CID58404916
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
SMILESCOc1cc(-c2cnn(C)c2)cn2ncc(C#Cc3c(C)nn(-c4ccccc4)c3C)c12
InChIInChI=1S/C25H22N6O/c1-17-23(18(2)31(28-17)22-8-6-5-7-9-22)11-10-19-13-27-30-16-20(12-24(32-4)25(19)30)21-14-26-29(3)15-21/h5-9,12-16H,1-4H3
InChIKeyKJOCZNGOJVCTAR-UHFFFAOYSA-N
XLogP3.95
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine?
The IUPAC name of 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine (CID 58404916) is 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine?
The canonical SMILES for 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine is COc1cc(-c2cnn(C)c2)cn2ncc(C#Cc3c(C)nn(-c4ccccc4)c3C)c12.
What is the InChIKey of 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine?
The InChIKey is KJOCZNGOJVCTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-17-23(18(2)31(28-17)22-8-6-5-7-9-22)11-10-19-13-27-30-16-20(12-24(32-4)25(19)30)21-14-26-29(3)15-21/h5-9,12-16H,1-4H3.
What are the key properties of 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine?
3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine has a molecular weight of 422.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethynyl]-4-methoxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine is sourced from PubChem (CID 58404916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).