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

C14H22ClN5O — CID 79275419

IUPAC2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(CCCl)nc2c(C)nn(C)c21
InChIInChI=1S/C14H22ClN5O/c1-5-8-16-13(21)10(3)20-11(6-7-15)17-12-9(2)18-19(4)14(12)20/h10H,5-8H2,1-4H3,(H,16,21)
InChIKeyKINCGZGNYGMYLT-UHFFFAOYSA-N
MW311.82 g/mol
LogP1.95
Rot. Bonds6

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

2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide (PubChem CID 79275419) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide.

Molecular Properties

Compound Name2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide
PubChem CID79275419
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)n1c(CCCl)nc2c(C)nn(C)c21
InChIInChI=1S/C14H22ClN5O/c1-5-8-16-13(21)10(3)20-11(6-7-15)17-12-9(2)18-19(4)14(12)20/h10H,5-8H2,1-4H3,(H,16,21)
InChIKeyKINCGZGNYGMYLT-UHFFFAOYSA-N
XLogP1.95
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide?
The IUPAC name of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide (CID 79275419) is 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide.
What is the SMILES notation for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide?
The canonical SMILES for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide is CCCNC(=O)C(C)n1c(CCCl)nc2c(C)nn(C)c21.
What is the InChIKey of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide?
The InChIKey is KINCGZGNYGMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-5-8-16-13(21)10(3)20-11(6-7-15)17-12-9(2)18-19(4)14(12)20/h10H,5-8H2,1-4H3,(H,16,21).
What are the key properties of 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide?
2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide has a molecular weight of 311.82 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-N-propylpropanamide is sourced from PubChem (CID 79275419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).