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

C14H23N5S — CID 79302070

IUPAC3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC1CCCN1CC
InChIInChI=1S/C14H23N5S/c1-4-11-12-13(17(3)16-11)19(14(20)15-12)9-10-7-6-8-18(10)5-2/h10H,4-9H2,1-3H3,(H,15,20)
InChIKeyVXUCYYBUWPDONW-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.48
Rot. Bonds4

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

3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79302070) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79302070
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCc1nn(C)c2c1[nH]c(=S)n2CC1CCCN1CC
InChIInChI=1S/C14H23N5S/c1-4-11-12-13(17(3)16-11)19(14(20)15-12)9-10-7-6-8-18(10)5-2/h10H,4-9H2,1-3H3,(H,15,20)
InChIKeyVXUCYYBUWPDONW-UHFFFAOYSA-N
XLogP2.48
TPSA41.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.48
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-6-(1-ethylpiperidin-3-yl)-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302932
1-methyl-3-propyl-6-(thian-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 80612588
3-ethyl-1-methyl-6-(2-methylsulfanylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299971
N-cyclopropyl-3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)propanamide
CID 79401664
6-[[1-(dimethylamino)cyclobutyl]methyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 105419281
3-ethyl-1-methyl-6-(3-methylsulfanylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300042
N-cyclopropyl-4-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)butanamide
CID 79377062
6-[3-(diethylamino)propyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79301933
6-(2-cyclopentyloxyethyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282826
6-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106171693
1,3-dimethyl-6-[(1-methylpyrrolidin-3-yl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294276
3-ethyl-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106301775

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79302070) is 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCc1nn(C)c2c1[nH]c(=S)n2CC1CCCN1CC.
What is the InChIKey of 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is VXUCYYBUWPDONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-4-11-12-13(17(3)16-11)19(14(20)15-12)9-10-7-6-8-18(10)5-2/h10H,4-9H2,1-3H3,(H,15,20).
What are the key properties of 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione?
3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 293.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79302070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).