2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole

C16H22N4OS — CID 97405819

IUPAC2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole
SMILESC=CCOCc1nn(C)c2c1CCN(Cc1csc(C)n1)C2
InChIInChI=1S/C16H22N4OS/c1-4-7-21-10-15-14-5-6-20(9-16(14)19(3)18-15)8-13-11-22-12(2)17-13/h4,11H,1,5-10H2,2-3H3
InChIKeyLSQWREIAGIWPSZ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.45
Rot. Bonds6

About 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole

2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole (PubChem CID 97405819) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole
PubChem CID97405819
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole
SMILESC=CCOCc1nn(C)c2c1CCN(Cc1csc(C)n1)C2
InChIInChI=1S/C16H22N4OS/c1-4-7-21-10-15-14-5-6-20(9-16(14)19(3)18-15)8-13-11-22-12(2)17-13/h4,11H,1,5-10H2,2-3H3
InChIKeyLSQWREIAGIWPSZ-UHFFFAOYSA-N
XLogP2.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole (CID 97405819) is 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole is C=CCOCc1nn(C)c2c1CCN(Cc1csc(C)n1)C2.
What is the InChIKey of 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole?
The InChIKey is LSQWREIAGIWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-4-7-21-10-15-14-5-6-20(9-16(14)19(3)18-15)8-13-11-22-12(2)17-13/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole?
2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole has a molecular weight of 318.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-methyl-3-(prop-2-enoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97405819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).