2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide

C13H20ClN5O — CID 79307122

IUPAC2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide
SMILESCCn1nc(C)c2nc(CCCl)n(C(C)C(=O)NC)c21
InChIInChI=1S/C13H20ClN5O/c1-5-18-13-11(8(2)17-18)16-10(6-7-14)19(13)9(3)12(20)15-4/h9H,5-7H2,1-4H3,(H,15,20)
InChIKeyNNMVDCXNBAUSDW-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.65
Rot. Bonds5

About 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide

2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide (PubChem CID 79307122) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide
PubChem CID79307122
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide
SMILESCCn1nc(C)c2nc(CCCl)n(C(C)C(=O)NC)c21
InChIInChI=1S/C13H20ClN5O/c1-5-18-13-11(8(2)17-18)16-10(6-7-14)19(13)9(3)12(20)15-4/h9H,5-7H2,1-4H3,(H,15,20)
InChIKeyNNMVDCXNBAUSDW-UHFFFAOYSA-N
XLogP1.65
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.65
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-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide?
The IUPAC name of 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide (CID 79307122) is 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide?
The canonical SMILES for 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide is CCn1nc(C)c2nc(CCCl)n(C(C)C(=O)NC)c21.
What is the InChIKey of 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide?
The InChIKey is NNMVDCXNBAUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-5-18-13-11(8(2)17-18)16-10(6-7-14)19(13)9(3)12(20)15-4/h9H,5-7H2,1-4H3,(H,15,20).
What are the key properties of 2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide?
2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide has a molecular weight of 297.79 g/mol, XLogP of 1.65, 5 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-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide is sourced from PubChem (CID 79307122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).