5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole

C15H19ClN4S — CID 79276832

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C(C)Cc1ccsc1
InChIInChI=1S/C15H19ClN4S/c1-10(8-12-5-7-21-9-12)20-13(4-6-16)17-14-11(2)18-19(3)15(14)20/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyUIRVBLDVMKTYSA-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.72
Rot. Bonds5

About 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79276832) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79276832
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C(C)Cc1ccsc1
InChIInChI=1S/C15H19ClN4S/c1-10(8-12-5-7-21-9-12)20-13(4-6-16)17-14-11(2)18-19(3)15(14)20/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyUIRVBLDVMKTYSA-UHFFFAOYSA-N
XLogP3.72
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.72
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-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole (CID 79276832) is 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2C(C)Cc1ccsc1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is UIRVBLDVMKTYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-10(8-12-5-7-21-9-12)20-13(4-6-16)17-14-11(2)18-19(3)15(14)20/h5,7,9-10H,4,6,8H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 322.87 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).