5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

C14H21ClN4 — CID 79300013

IUPAC5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C1CC1(C)C
InChIInChI=1S/C14H21ClN4/c1-5-9-12-13(18(4)17-9)19(10-8-14(10,2)3)11(16-12)6-7-15/h10H,5-8H2,1-4H3
InChIKeyBXNLUHDDJMVLDC-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.08
Rot. Bonds4

About 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79300013) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
PubChem CID79300013
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C1CC1(C)C
InChIInChI=1S/C14H21ClN4/c1-5-9-12-13(18(4)17-9)19(10-8-14(10,2)3)11(16-12)6-7-15/h10H,5-8H2,1-4H3
InChIKeyBXNLUHDDJMVLDC-UHFFFAOYSA-N
XLogP3.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.08
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-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
CID 80713785
5-(2-chloroethyl)-6-cyclobutyl-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305792
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79871224
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
CID 79300142
5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
5-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylpyrrolidin-3-yl)imidazo[4,5-d]pyrazole
CID 79300635
3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
CID 106407034
5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79870294
5-(chloromethyl)-3-ethyl-1-methyl-6-(1-methylcyclohexyl)imidazo[4,5-d]pyrazole
CID 79300427
methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
CID 79300353
5-(chloromethyl)-3-ethyl-6-(2-methoxycyclopentyl)-1-methylimidazo[4,5-d]pyrazole
CID 79300567

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (CID 79300013) is 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCCl)n2C1CC1(C)C.
What is the InChIKey of 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is BXNLUHDDJMVLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-5-9-12-13(18(4)17-9)19(10-8-14(10,2)3)11(16-12)6-7-15/h10H,5-8H2,1-4H3.
What are the key properties of 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 280.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).