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

C16H27ClN4 — CID 79286286

IUPAC5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCC(C)CC(C)n1c(CCCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C16H27ClN4/c1-6-11(3)10-12(4)21-14(8-9-17)18-15-13(5)19-20(7-2)16(15)21/h11-12H,6-10H2,1-5H3
InChIKeyHXSYTDOKINUCMH-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.34
Rot. Bonds7

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

5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79286286) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79286286
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCC(C)CC(C)n1c(CCCl)nc2c(C)nn(CC)c21
InChIInChI=1S/C16H27ClN4/c1-6-11(3)10-12(4)21-14(8-9-17)18-15-13(5)19-20(7-2)16(15)21/h11-12H,6-10H2,1-5H3
InChIKeyHXSYTDOKINUCMH-UHFFFAOYSA-N
XLogP4.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.34
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-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole (CID 79286286) is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole is CCC(C)CC(C)n1c(CCCl)nc2c(C)nn(CC)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is HXSYTDOKINUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-6-11(3)10-12(4)21-14(8-9-17)18-15-13(5)19-20(7-2)16(15)21/h11-12H,6-10H2,1-5H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 310.87 g/mol, XLogP of 4.34, 7 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-methylhexan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79286286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).