1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole

C16H20N6 — CID 164630604

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole
SMILESCc1ncc(-c2nc3c(cnn3C[C@@H]3CC=CCC3)[nH]2)n1C
InChIInChI=1S/C16H20N6/c1-11-17-9-14(21(11)2)15-19-13-8-18-22(16(13)20-15)10-12-6-4-3-5-7-12/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyOJQKLKPRGNHNBD-GFCCVEGCSA-N
MW296.38 g/mol
LogP2.82
Rot. Bonds3

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole (PubChem CID 164630604) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole
PubChem CID164630604
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole
SMILESCc1ncc(-c2nc3c(cnn3C[C@@H]3CC=CCC3)[nH]2)n1C
InChIInChI=1S/C16H20N6/c1-11-17-9-14(21(11)2)15-19-13-8-18-22(16(13)20-15)10-12-6-4-3-5-7-12/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyOJQKLKPRGNHNBD-GFCCVEGCSA-N
XLogP2.82
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 135966217
CID 135966217
CID 135966314
CID 135966314
CID 135888202
CID 135888202
CID 135888559
CID 135888559
CID 135914450
CID 135914450
CID 135966254
CID 135966254
CID 136092974
CID 136092974
CID 164638900
CID 164638900
CID 135914467
CID 135914467
CID 135958626
CID 135958626
CID 136187857
CID 136187857
CID 135876446
CID 135876446

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole (CID 164630604) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole is Cc1ncc(-c2nc3c(cnn3C[C@@H]3CC=CCC3)[nH]2)n1C.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
The InChIKey is OJQKLKPRGNHNBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N6/c1-11-17-9-14(21(11)2)15-19-13-8-18-22(16(13)20-15)10-12-6-4-3-5-7-12/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole has a molecular weight of 296.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-5-(2,3-dimethylimidazol-4-yl)-4H-imidazo[4,5-d]pyrazole is sourced from PubChem (CID 164630604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).