5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole

C14H17ClN4S — CID 79300144

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cccs1
InChIInChI=1S/C14H17ClN4S/c1-4-11-12-14(18(3)17-11)19(13(16-12)9(2)15)8-10-6-5-7-20-10/h5-7,9H,4,8H2,1-3H3
InChIKeyGRNHMOAYBQIDKF-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.74
Rot. Bonds4

About 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 79300144) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID79300144
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cccs1
InChIInChI=1S/C14H17ClN4S/c1-4-11-12-14(18(3)17-11)19(13(16-12)9(2)15)8-10-6-5-7-20-10/h5-7,9H,4,8H2,1-3H3
InChIKeyGRNHMOAYBQIDKF-UHFFFAOYSA-N
XLogP3.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazol-5-amine
CID 79300537
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
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302713
5-(1-chloroethyl)-6-(4-chlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79282601
5-(chloromethyl)-1,3-dimethyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297314
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
5-(1-chloroethyl)-6-(3-chlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79282473

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole (CID 79300144) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2Cc1cccs1.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is GRNHMOAYBQIDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-4-11-12-14(18(3)17-11)19(13(16-12)9(2)15)8-10-6-5-7-20-10/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).