2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile

C15H15N5S — CID 79283367

IUPAC2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(CC#N)cc3)c21
InChIInChI=1S/C15H15N5S/c1-3-19-14-13(10(2)18-19)17-15(21)20(14)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8H2,1-2H3,(H,17,21)
InChIKeyZNABELAWXGOWLT-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.28
Rot. Bonds3

About 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile

2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile (PubChem CID 79283367) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile
PubChem CID79283367
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile
SMILESCCn1nc(C)c2[nH]c(=S)n(-c3ccc(CC#N)cc3)c21
InChIInChI=1S/C15H15N5S/c1-3-19-14-13(10(2)18-19)17-15(21)20(14)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8H2,1-2H3,(H,17,21)
InChIKeyZNABELAWXGOWLT-UHFFFAOYSA-N
XLogP3.28
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
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-phenyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305385
6-[4-(dimethylamino)phenyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284222
6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304909
6-(2,3-dimethylphenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305591
6-(1,3-dimethylpyrazol-4-yl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 102806286
6-(2,3-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305458
6-(4-bromo-2,6-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284234
6-(5-bromo-2-fluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305183
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533
2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
CID 81336030
2-[4-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
CID 81334678
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile (CID 79283367) is 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile is CCn1nc(C)c2[nH]c(=S)n(-c3ccc(CC#N)cc3)c21.
What is the InChIKey of 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile?
The InChIKey is ZNABELAWXGOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-3-19-14-13(10(2)18-19)17-15(21)20(14)12-6-4-11(5-7-12)8-9-16/h4-7H,3,8H2,1-2H3,(H,17,21).
What are the key properties of 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile?
2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile has a molecular weight of 297.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-3-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)phenyl]acetonitrile is sourced from PubChem (CID 79283367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).