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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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).