5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

C12H16ClF3N4 — CID 79305509

IUPAC5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCC(F)(F)F
InChIInChI=1S/C12H16ClF3N4/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)6-5-12(14,15)16/h3-7H2,1-2H3
InChIKeyAQSZXYYZUZNPMM-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.41
Rot. Bonds5

About 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (PubChem CID 79305509) has the molecular formula C12H16ClF3N4 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
PubChem CID79305509
Molecular FormulaC12H16ClF3N4
Molecular Weight308.74 g/mol
Exact Mass308.10
IUPAC Name5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCl)n2CCC(F)(F)F
InChIInChI=1S/C12H16ClF3N4/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)6-5-12(14,15)16/h3-7H2,1-2H3
InChIKeyAQSZXYYZUZNPMM-UHFFFAOYSA-N
XLogP3.41
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (CID 79305509) is 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCl)n2CCC(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The InChIKey is AQSZXYYZUZNPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4/c1-3-4-8-10-11(19(2)18-8)20(9(7-13)17-10)6-5-12(14,15)16/h3-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79305509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).