3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione

C14H17N5S — CID 79300178

IUPAC3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1ncccc1C
InChIInChI=1S/C14H17N5S/c1-4-10-12-13(18(3)17-10)19(14(20)16-12)8-11-9(2)6-5-7-15-11/h5-7H,4,8H2,1-3H3,(H,16,20)
InChIKeyVNLKTKVYFSXSCK-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.75
Rot. Bonds3

About 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione

3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79300178) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79300178
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2Cc1ncccc1C
InChIInChI=1S/C14H17N5S/c1-4-10-12-13(18(3)17-10)19(14(20)16-12)8-11-9(2)6-5-7-15-11/h5-7H,4,8H2,1-3H3,(H,16,20)
InChIKeyVNLKTKVYFSXSCK-UHFFFAOYSA-N
XLogP2.75
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-6-(pyridin-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302211
3-ethyl-1-methyl-6-(1,3-thiazol-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302647
3-ethyl-1-methyl-6-[(1-methylimidazol-2-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300041
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302713
3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106301775
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
3-[(3-ethyl-2-pyridinyl)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 82742656
3-ethyl-1-methyl-6-(1-pyridin-3-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302146
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296475
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
CID 107799546

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79300178) is 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2Cc1ncccc1C.
What is the InChIKey of 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is VNLKTKVYFSXSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-4-10-12-13(18(3)17-10)19(14(20)16-12)8-11-9(2)6-5-7-15-11/h5-7H,4,8H2,1-3H3,(H,16,20).
What are the key properties of 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 287.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-6-[(3-methyl-2-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79300178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).