2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide

C13H20ClN5O — CID 79297254

IUPAC2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(=O)N(C)C
InChIInChI=1S/C13H20ClN5O/c1-7(14)11-15-10-8(2)16-18(6)12(10)19(11)9(3)13(20)17(4)5/h7,9H,1-6H3
InChIKeyQLXYSSFJOZDBQB-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.03
Rot. Bonds3

About 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide

2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide (PubChem CID 79297254) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide
PubChem CID79297254
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(=O)N(C)C
InChIInChI=1S/C13H20ClN5O/c1-7(14)11-15-10-8(2)16-18(6)12(10)19(11)9(3)13(20)17(4)5/h7,9H,1-6H3
InChIKeyQLXYSSFJOZDBQB-UHFFFAOYSA-N
XLogP2.03
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.03
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 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide (CID 79297254) is 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide is Cc1nn(C)c2c1nc(C(C)Cl)n2C(C)C(=O)N(C)C.
What is the InChIKey of 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide?
The InChIKey is QLXYSSFJOZDBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-7(14)11-15-10-8(2)16-18(6)12(10)19(11)9(3)13(20)17(4)5/h7,9H,1-6H3.
What are the key properties of 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide?
2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide has a molecular weight of 297.79 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 79297254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).