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

C14H17N5S — CID 114701145

IUPAC1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccncc3C)c21
InChIInChI=1S/C14H17N5S/c1-4-19-13-12(10(3)17-19)16-14(20)18(13)8-11-5-6-15-7-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,20)
InChIKeyNPIPHXZANHDWDI-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.98
Rot. Bonds3

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

1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 114701145) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID114701145
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3ccncc3C)c21
InChIInChI=1S/C14H17N5S/c1-4-19-13-12(10(3)17-19)16-14(20)18(13)8-11-5-6-15-7-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,20)
InChIKeyNPIPHXZANHDWDI-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533
1-ethyl-6-(furan-2-ylmethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305449
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79283009
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-6-[2-[ethyl(methyl)amino]ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305395
6-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114701133
6-(2-cyclopropylethyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304791
4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114701494
1-ethyl-3-methyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106290400
1-ethyl-3-methyl-6-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione (CID 114701145) is 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3ccncc3C)c21.
What is the InChIKey of 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is NPIPHXZANHDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-4-19-13-12(10(3)17-19)16-14(20)18(13)8-11-5-6-15-7-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,20).
What are the key properties of 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 287.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 114701145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).