5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole

C10H11ClF4N4 — CID 106294984

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H11ClF4N4/c1-5-7-8(18(2)17-5)19(6(3-11)16-7)4-10(14,15)9(12)13/h9H,3-4H2,1-2H3
InChIKeyMBHSQKBOTBZSFD-UHFFFAOYSA-N
MW298.67 g/mol
LogP2.72
Rot. Bonds4

About 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole (PubChem CID 106294984) has the molecular formula C10H11ClF4N4 and a molecular weight of 298.67 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
PubChem CID106294984
Molecular FormulaC10H11ClF4N4
Molecular Weight298.67 g/mol
Exact Mass298.06
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H11ClF4N4/c1-5-7-8(18(2)17-5)19(6(3-11)16-7)4-10(14,15)9(12)13/h9H,3-4H2,1-2H3
InChIKeyMBHSQKBOTBZSFD-UHFFFAOYSA-N
XLogP2.72
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
5-(chloromethyl)-6-(2-cyclopropylpropyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 113475688
N-[2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-N-methylbutan-2-amine
CID 106004884
N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357093
1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114169156
5-(chloromethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296895
5-(chloromethyl)-6-[2-(4-chlorophenyl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276825
5-(chloromethyl)-6-[(2,5-difluorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275819
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
5-(chloromethyl)-6-[(4,5-dimethylthiophen-2-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79288195
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297663

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole (CID 106294984) is 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2CC(F)(F)C(F)F.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole?
The InChIKey is MBHSQKBOTBZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF4N4/c1-5-7-8(18(2)17-5)19(6(3-11)16-7)4-10(14,15)9(12)13/h9H,3-4H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole has a molecular weight of 298.67 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106294984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).