5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole

C15H25ClN4O — CID 106005079

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCCOC(C)C
InChIInChI=1S/C15H25ClN4O/c1-10(2)21-9-7-6-8-20-14(11(3)16)17-13-12(4)18-19(5)15(13)20/h10-11H,6-9H2,1-5H3
InChIKeyZVFRJIGTYUMMHS-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.58
Rot. Bonds7

About 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole (PubChem CID 106005079) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
PubChem CID106005079
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CCCCOC(C)C
InChIInChI=1S/C15H25ClN4O/c1-10(2)21-9-7-6-8-20-14(11(3)16)17-13-12(4)18-19(5)15(13)20/h10-11H,6-9H2,1-5H3
InChIKeyZVFRJIGTYUMMHS-UHFFFAOYSA-N
XLogP3.58
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
5-(1-chloroethyl)-6-(2-ethoxyethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297389
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
CID 79276861
5-(1-chloroethyl)-6-ethyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297164
N-tert-butyl-2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357088
5-(1-chloroethyl)-6-[(1-ethylcyclopropyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 114101213
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
5-(1-chloroethyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106036570
5-(1-chloroethyl)-6-[2-(furan-2-yl)ethyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79296969
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(4-methylpentyl)imidazo[4,5-d]pyrazole
CID 79307632
5-(1-chloroethyl)-1,3-dimethyl-6-(2-pyridin-3-ylethyl)imidazo[4,5-d]pyrazole
CID 79277091

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole (CID 106005079) is 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2CCCCOC(C)C.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole?
The InChIKey is ZVFRJIGTYUMMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-10(2)21-9-7-6-8-20-14(11(3)16)17-13-12(4)18-19(5)15(13)20/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole has a molecular weight of 312.85 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-(4-propan-2-yloxybutyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106005079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).