1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

C13H18N6S — CID 79299754

IUPAC1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1cnn(C)c1
InChIInChI=1S/C13H18N6S/c1-4-5-10-11-12(18(3)16-10)19(13(20)15-11)8-9-6-14-17(2)7-9/h6-7H,4-5,8H2,1-3H3,(H,15,20)
InChIKeyHNIVCKLGMHFILW-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.17
Rot. Bonds4

About 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione

1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (PubChem CID 79299754) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.

Molecular Properties

Compound Name1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
PubChem CID79299754
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
SMILESCCCc1nn(C)c2c1[nH]c(=S)n2Cc1cnn(C)c1
InChIInChI=1S/C13H18N6S/c1-4-5-10-11-12(18(3)16-10)19(13(20)15-11)8-9-6-14-17(2)7-9/h6-7H,4-5,8H2,1-3H3,(H,15,20)
InChIKeyHNIVCKLGMHFILW-UHFFFAOYSA-N
XLogP2.17
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-6-[(2-methylphenyl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79280938
1-methyl-6-[2-(2-methylpyrazol-3-yl)ethyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 103008275
1-methyl-6-(2-methylbutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299821
6-(2-cyclopentyloxyethyl)-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282826
6-hexan-2-yl-1-methyl-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300449
1-methyl-6-(3-methylcyclobutyl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 113467313
4-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
CID 81335791
5-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
1-methyl-6-(oxan-4-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79299887
1-methyl-3-propyl-6-(2,4,4-trimethylpentan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79281418
5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 83006080
3-ethyl-1-methyl-6-(1,3-thiazol-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302647

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The IUPAC name of 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione (CID 79299754) is 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione.
What is the SMILES notation for 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The canonical SMILES for 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is CCCc1nn(C)c2c1[nH]c(=S)n2Cc1cnn(C)c1.
What is the InChIKey of 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
The InChIKey is HNIVCKLGMHFILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-4-5-10-11-12(18(3)16-10)19(13(20)15-11)8-9-6-14-17(2)7-9/h6-7H,4-5,8H2,1-3H3,(H,15,20).
What are the key properties of 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione?
1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione has a molecular weight of 290.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione is sourced from PubChem (CID 79299754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).