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

C13H18ClF3N4 — CID 79284617

IUPAC5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-4-5-9-10-12(20(3)19-9)21(7-6-13(15,16)17)11(18-10)8(2)14/h8H,4-7H2,1-3H3
InChIKeyUSLYIYZVBBSXNQ-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.97
Rot. Bonds5

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

5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (PubChem CID 79284617) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
PubChem CID79284617
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-4-5-9-10-12(20(3)19-9)21(7-6-13(15,16)17)11(18-10)8(2)14/h8H,4-7H2,1-3H3
InChIKeyUSLYIYZVBBSXNQ-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (CID 79284617) is 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(C(C)Cl)n2CCC(F)(F)F.
What is the InChIKey of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The InChIKey is USLYIYZVBBSXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-4-5-9-10-12(20(3)19-9)21(7-6-13(15,16)17)11(18-10)8(2)14/h8H,4-7H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole has a molecular weight of 322.76 g/mol, XLogP of 3.97, 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-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).