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

C13H18ClN5O — CID 79308329

IUPAC2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
SMILESCCn1nc(C)c2nc(CCl)n(CC(=O)NC3CC3)c21
InChIInChI=1S/C13H18ClN5O/c1-3-19-13-12(8(2)17-19)16-10(6-14)18(13)7-11(20)15-9-4-5-9/h9H,3-7H2,1-2H3,(H,15,20)
InChIKeyBDMLKDJRJGDDMM-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.58
Rot. Bonds5

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

2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide (PubChem CID 79308329) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
PubChem CID79308329
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
SMILESCCn1nc(C)c2nc(CCl)n(CC(=O)NC3CC3)c21
InChIInChI=1S/C13H18ClN5O/c1-3-19-13-12(8(2)17-19)16-10(6-14)18(13)7-11(20)15-9-4-5-9/h9H,3-7H2,1-2H3,(H,15,20)
InChIKeyBDMLKDJRJGDDMM-UHFFFAOYSA-N
XLogP1.58
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.58
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-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide (CID 79308329) is 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide is CCn1nc(C)c2nc(CCl)n(CC(=O)NC3CC3)c21.
What is the InChIKey of 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide?
The InChIKey is BDMLKDJRJGDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-3-19-13-12(8(2)17-19)16-10(6-14)18(13)7-11(20)15-9-4-5-9/h9H,3-7H2,1-2H3,(H,15,20).
What are the key properties of 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide?
2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide has a molecular weight of 295.77 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 79308329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).