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

C14H17ClN4S — CID 79308337

IUPAC5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(Cc3ccsc3)c21
InChIInChI=1S/C14H17ClN4S/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-5-6-20-8-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyRTKZAHZMWYVSTP-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.97
Rot. Bonds4

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

5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole (PubChem CID 79308337) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole
PubChem CID79308337
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(Cc3ccsc3)c21
InChIInChI=1S/C14H17ClN4S/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-5-6-20-8-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyRTKZAHZMWYVSTP-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
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 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole (CID 79308337) is 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(Cc3ccsc3)c21.
What is the InChIKey of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole?
The InChIKey is RTKZAHZMWYVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-5-6-20-8-11/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole has a molecular weight of 308.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79308337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).