5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

C16H27ClN4 — CID 103462992

IUPAC5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)CC
InChIInChI=1S/C16H27ClN4/c1-7-9-12-13-15(20(6)19-12)21(10-16(4,5)8-2)14(18-13)11(3)17/h11H,7-10H2,1-6H3
InChIKeyPEZPIASKNMBWNS-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.46
Rot. Bonds6

About 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (PubChem CID 103462992) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
PubChem CID103462992
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)CC
InChIInChI=1S/C16H27ClN4/c1-7-9-12-13-15(20(6)19-12)21(10-16(4,5)8-2)14(18-13)11(3)17/h11H,7-10H2,1-6H3
InChIKeyPEZPIASKNMBWNS-UHFFFAOYSA-N
XLogP4.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole
CID 79304893
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
CID 106278716
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
CID 79300017
5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
5-(1-chloroethyl)-3-ethyl-6-(3-ethylpentan-3-yl)-1-methylimidazo[4,5-d]pyrazole
CID 79281064
5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
1-methyl-6-(3-methyl-2-propan-2-ylbutyl)-3-propylimidazo[4,5-d]pyrazol-5-amine
CID 102906820
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole (CID 103462992) is 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(C(C)Cl)n2CC(C)(C)CC.
What is the InChIKey of 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is PEZPIASKNMBWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-7-9-12-13-15(20(6)19-12)21(10-16(4,5)8-2)14(18-13)11(3)17/h11H,7-10H2,1-6H3.
What are the key properties of 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 310.87 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-(2,2-dimethylbutyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 103462992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).