5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole

C13H18ClF3N4 — CID 115521141

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-8(14)11-18-10-9(2)19-20(3)12(10)21(11)7-5-4-6-13(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVLGIJSXMKTUCSS-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.11
Rot. Bonds5

About 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole (PubChem CID 115521141) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
PubChem CID115521141
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-8(14)11-18-10-9(2)19-20(3)12(10)21(11)7-5-4-6-13(15,16)17/h8H,4-7H2,1-3H3
InChIKeyVLGIJSXMKTUCSS-UHFFFAOYSA-N
XLogP4.11
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole (CID 115521141) is 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CCCCC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
The InChIKey is VLGIJSXMKTUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-8(14)11-18-10-9(2)19-20(3)12(10)21(11)7-5-4-6-13(15,16)17/h8H,4-7H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole has a molecular weight of 322.76 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-(5,5,5-trifluoropentyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 115521141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).