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

C15H18N4OS — CID 79283009

IUPAC1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3cccc(OC)c3)c21
InChIInChI=1S/C15H18N4OS/c1-4-19-14-13(10(2)17-19)16-15(21)18(14)9-11-6-5-7-12(8-11)20-3/h5-8H,4,9H2,1-3H3,(H,16,21)
InChIKeyXKWSRMOEMJNRLD-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.28
Rot. Bonds4

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

1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79283009) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79283009
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCn1nc(C)c2[nH]c(=S)n(Cc3cccc(OC)c3)c21
InChIInChI=1S/C15H18N4OS/c1-4-19-14-13(10(2)17-19)16-15(21)18(14)9-11-6-5-7-12(8-11)20-3/h5-8H,4,9H2,1-3H3,(H,16,21)
InChIKeyXKWSRMOEMJNRLD-UHFFFAOYSA-N
XLogP3.28
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.28
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-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1-ethyl-3-methyl-6-[(2-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305048
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114701145
6-[(3-bromophenyl)methyl]-1,3-dimethyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79295221
6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305591
1-ethyl-6-(2-imidazol-1-ylethyl)-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304914
1-ethyl-5-[(3-methoxyphenyl)methoxy]-3-methylpyrazol-4-amine
CID 66012494
6-(2,3-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305458
1-[(3-methoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine
CID 121320242
2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
CID 154826645
1-[(3-methoxyphenyl)methyl]-4,5-dimethylimidazole-2-carbonitrile
CID 166243341
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79283009) is 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCn1nc(C)c2[nH]c(=S)n(Cc3cccc(OC)c3)c21.
What is the InChIKey of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is XKWSRMOEMJNRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-4-19-14-13(10(2)17-19)16-15(21)18(14)9-11-6-5-7-12(8-11)20-3/h5-8H,4,9H2,1-3H3,(H,16,21).
What are the key properties of 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 302.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79283009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).