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

C13H18ClF3N4 — CID 115521013

IUPAC5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCCC(F)(F)F)c21
InChIInChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(5-7-14)20(12)8-4-6-13(15,16)17/h3-8H2,1-2H3
InChIKeyRXNCOBHJTIGRRR-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.68
Rot. Bonds6

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

5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole (PubChem CID 115521013) has the molecular formula C13H18ClF3N4 and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
PubChem CID115521013
Molecular FormulaC13H18ClF3N4
Molecular Weight322.76 g/mol
Exact Mass322.12
IUPAC Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(CCCC(F)(F)F)c21
InChIInChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(5-7-14)20(12)8-4-6-13(15,16)17/h3-8H2,1-2H3
InChIKeyRXNCOBHJTIGRRR-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chloroethyl)-1-ethyl-3-methyl-6-pentylimidazo[4,5-d]pyrazole
CID 79305845
3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropan-1-amine
CID 79307619
5-(2-chloroethyl)-1-ethyl-6-(3-methoxypropyl)-3-methylimidazo[4,5-d]pyrazole
CID 79307117
4-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylbutan-1-amine
CID 79307730
5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
CID 79307830
5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole
CID 79285228
2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79283554
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-3-yl)ethyl]imidazo[4,5-d]pyrazole
CID 106105842
2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521123
4-chloro-2-(2-chloroethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 104838552
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(1-methylpyrazol-4-yl)ethyl]imidazo[4,5-d]pyrazole
CID 80685741
2-[2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79308237

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole (CID 115521013) is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCCl)n(CCCC(F)(F)F)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole?
The InChIKey is RXNCOBHJTIGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4/c1-3-21-12-11(9(2)19-21)18-10(5-7-14)20(12)8-4-6-13(15,16)17/h3-8H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole has a molecular weight of 322.76 g/mol, XLogP of 3.68, 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-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 115521013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).