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

C15H25ClN4 — CID 79304893

IUPAC5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(C)C
InChIInChI=1S/C15H25ClN4/c1-7-8-12-13-15(19(6)18-12)20(11(5)9(2)3)14(17-13)10(4)16/h9-11H,7-8H2,1-6H3
InChIKeyQQESWRSPWINAHW-UHFFFAOYSA-N
MW296.85 g/mol
LogP4.24
Rot. Bonds5

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

5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole (PubChem CID 79304893) has the molecular formula C15H25ClN4 and a molecular weight of 296.85 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole
PubChem CID79304893
Molecular FormulaC15H25ClN4
Molecular Weight296.85 g/mol
Exact Mass296.18
IUPAC Name5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole
SMILESCCCc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(C)C
InChIInChI=1S/C15H25ClN4/c1-7-8-12-13-15(19(6)18-12)20(11(5)9(2)3)14(17-13)10(4)16/h9-11H,7-8H2,1-6H3
InChIKeyQQESWRSPWINAHW-UHFFFAOYSA-N
XLogP4.24
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.24
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-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole (CID 79304893) is 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole is CCCc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(C)C.
What is the InChIKey of 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole?
The InChIKey is QQESWRSPWINAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4/c1-7-8-12-13-15(19(6)18-12)20(11(5)9(2)3)14(17-13)10(4)16/h9-11H,7-8H2,1-6H3.
What are the key properties of 5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-methyl-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole has a molecular weight of 296.85 g/mol, XLogP of 4.24, 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-6-(3-methylbutan-2-yl)-3-propylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).