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

C12H19ClN6O — CID 83115519

IUPAC2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCNC(N)=O
InChIInChI=1S/C12H19ClN6O/c1-4-8-9-11(18(3)17-8)19(6-5-15-12(14)20)10(16-9)7(2)13/h7H,4-6H2,1-3H3,(H3,14,15,20)
InChIKeyBKZUXYYYYMZZIO-UHFFFAOYSA-N
MW298.78 g/mol
LogP1.30
Rot. Bonds5

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

2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea (PubChem CID 83115519) has the molecular formula C12H19ClN6O and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea.

Molecular Properties

Compound Name2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
PubChem CID83115519
Molecular FormulaC12H19ClN6O
Molecular Weight298.78 g/mol
Exact Mass298.13
IUPAC Name2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCNC(N)=O
InChIInChI=1S/C12H19ClN6O/c1-4-8-9-11(18(3)17-8)19(6-5-15-12(14)20)10(16-9)7(2)13/h7H,4-6H2,1-3H3,(H3,14,15,20)
InChIKeyBKZUXYYYYMZZIO-UHFFFAOYSA-N
XLogP1.30
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
CID 106240657
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
CID 106278716
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
CID 79300017
5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanamide
CID 79297320
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
CID 79276861
5-(1-chloroethyl)-3-ethyl-6-(3-ethylpentan-3-yl)-1-methylimidazo[4,5-d]pyrazole
CID 79281064

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea?
The IUPAC name of 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea (CID 83115519) is 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea.
What is the SMILES notation for 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea?
The canonical SMILES for 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea is CCc1nn(C)c2c1nc(C(C)Cl)n2CCNC(N)=O.
What is the InChIKey of 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea?
The InChIKey is BKZUXYYYYMZZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6O/c1-4-8-9-11(18(3)17-8)19(6-5-15-12(14)20)10(16-9)7(2)13/h7H,4-6H2,1-3H3,(H3,14,15,20).
What are the key properties of 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea?
2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea has a molecular weight of 298.78 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea is sourced from PubChem (CID 83115519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).