5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

C13H18ClF3N4 — CID 79283836

IUPAC5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-3-4-9-11-12(20(2)19-9)21(8-6-13(15,16)17)10(18-11)5-7-14/h3-8H2,1-2H3
InChIKeyDSYMXFNJFSKLBN-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.46
Rot. Bonds6

About 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (PubChem CID 79283836) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
PubChem CID79283836
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F
InChIInChI=1S/C13H18ClF3N4/c1-3-4-9-11-12(20(2)19-9)21(8-6-13(15,16)17)10(18-11)5-7-14/h3-8H2,1-2H3
InChIKeyDSYMXFNJFSKLBN-UHFFFAOYSA-N
XLogP3.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.46
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-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole (CID 79283836) is 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(CCCl)n2CCC(F)(F)F.
What is the InChIKey of 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
The InChIKey is DSYMXFNJFSKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-3-4-9-11-12(20(2)19-9)21(8-6-13(15,16)17)10(18-11)5-7-14/h3-8H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole?
5-(2-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 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-methyl-3-propyl-6-(3,3,3-trifluoropropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79283836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).