2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole

C14H18ClN5S — CID 79281214

IUPAC2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole
SMILESCCc1nn(C)c2c1nc(CCl)n2C(CC)c1nccs1
InChIInChI=1S/C14H18ClN5S/c1-4-9-12-14(19(3)18-9)20(11(8-15)17-12)10(5-2)13-16-6-7-21-13/h6-7,10H,4-5,8H2,1-3H3
InChIKeyVFSZBZNWMMHEMN-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.53
Rot. Bonds5

About 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole

2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole (PubChem CID 79281214) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole
PubChem CID79281214
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole
SMILESCCc1nn(C)c2c1nc(CCl)n2C(CC)c1nccs1
InChIInChI=1S/C14H18ClN5S/c1-4-9-12-14(19(3)18-9)20(11(8-15)17-12)10(5-2)13-16-6-7-21-13/h6-7,10H,4-5,8H2,1-3H3
InChIKeyVFSZBZNWMMHEMN-UHFFFAOYSA-N
XLogP3.53
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole?
The IUPAC name of 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole (CID 79281214) is 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole is CCc1nn(C)c2c1nc(CCl)n2C(CC)c1nccs1.
What is the InChIKey of 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole?
The InChIKey is VFSZBZNWMMHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-4-9-12-14(19(3)18-9)20(11(8-15)17-12)10(5-2)13-16-6-7-21-13/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole?
2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole has a molecular weight of 323.85 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propyl]-1,3-thiazole is sourced from PubChem (CID 79281214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).