2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide

C13H20ClN5O — CID 79304895

IUPAC2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(=O)NCC
InChIInChI=1S/C13H20ClN5O/c1-4-6-9-12-13(18(3)17-9)19(10(7-14)16-12)8-11(20)15-5-2/h4-8H2,1-3H3,(H,15,20)
InChIKeySWSIHXMFDQRPOJ-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.60
Rot. Bonds6

About 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide

2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide (PubChem CID 79304895) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
PubChem CID79304895
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide
SMILESCCCc1nn(C)c2c1nc(CCl)n2CC(=O)NCC
InChIInChI=1S/C13H20ClN5O/c1-4-6-9-12-13(18(3)17-9)19(10(7-14)16-12)8-11(20)15-5-2/h4-8H2,1-3H3,(H,15,20)
InChIKeySWSIHXMFDQRPOJ-UHFFFAOYSA-N
XLogP1.60
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl)-N-ethylacetamide
CID 79305288
2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N-cyclopropylacetamide
CID 79299729
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]ethyl carbamate
CID 83203895
N-tert-butyl-2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357080
2-[5-(2-chloroethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylacetamide
CID 79282579
N-tert-butyl-2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]acetamide
CID 115357093
5-(chloromethyl)-6-(cyclopentylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305166
5-(chloromethyl)-6-(3-ethoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305644
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
5-(chloromethyl)-6-(cyclohexylmethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79282586
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
5-(chloromethyl)-1-methyl-3-propyl-6-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-d]pyrazole
CID 106432037

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide?
The IUPAC name of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide (CID 79304895) is 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide?
The canonical SMILES for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide is CCCc1nn(C)c2c1nc(CCl)n2CC(=O)NCC.
What is the InChIKey of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide?
The InChIKey is SWSIHXMFDQRPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-4-6-9-12-13(18(3)17-9)19(10(7-14)16-12)8-11(20)15-5-2/h4-8H2,1-3H3,(H,15,20).
What are the key properties of 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide?
2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide has a molecular weight of 297.79 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-1-methyl-3-propylimidazo[4,5-d]pyrazol-6-yl]-N-ethylacetamide is sourced from PubChem (CID 79304895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).