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

C15H19ClN4O — CID 79285228

IUPAC5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(Cc3ccc(C)o3)c21
InChIInChI=1S/C15H19ClN4O/c1-4-20-15-14(11(3)18-20)17-13(7-8-16)19(15)9-12-6-5-10(2)21-12/h5-6H,4,7-9H2,1-3H3
InChIKeyYYFMGLKAEPJFQF-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.29
Rot. Bonds5

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

5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79285228) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79285228
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCCl)n(Cc3ccc(C)o3)c21
InChIInChI=1S/C15H19ClN4O/c1-4-20-15-14(11(3)18-20)17-13(7-8-16)19(15)9-12-6-5-10(2)21-12/h5-6H,4,7-9H2,1-3H3
InChIKeyYYFMGLKAEPJFQF-UHFFFAOYSA-N
XLogP3.29
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole (CID 79285228) is 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCCl)n(Cc3ccc(C)o3)c21.
What is the InChIKey of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is YYFMGLKAEPJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-4-20-15-14(11(3)18-20)17-13(7-8-16)19(15)9-12-6-5-10(2)21-12/h5-6H,4,7-9H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 306.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1-ethyl-3-methyl-6-[(5-methylfuran-2-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79285228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).