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

C14H21ClN4O — CID 79297749

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CCCCO1
InChIInChI=1S/C14H21ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)6-7-15)9-11-5-3-4-8-20-11/h11H,3-9H2,1-2H3
InChIKeyDFOCHEYXVFVXAH-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.43
Rot. Bonds4

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

5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 79297749) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID79297749
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CCCCO1
InChIInChI=1S/C14H21ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)6-7-15)9-11-5-3-4-8-20-11/h11H,3-9H2,1-2H3
InChIKeyDFOCHEYXVFVXAH-UHFFFAOYSA-N
XLogP2.43
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275816
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406810
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79871224
5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
CID 79297739
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 62533922
5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276693
5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273002
5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 80612682
1-ethyl-3-methyl-6-(oxolan-2-ylmethyl)imidazo[4,5-d]pyrazol-5-amine
CID 79305608

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole (CID 79297749) is 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2CC1CCCCO1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is DFOCHEYXVFVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-10-13-14(18(2)17-10)19(12(16-13)6-7-15)9-11-5-3-4-8-20-11/h11H,3-9H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 296.80 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).