2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole

C12H15Cl2N3S — CID 55038461

IUPAC2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(c1nc(CCl)cs1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C12H15Cl2N3S/c1-4-10(12-15-9(5-13)6-18-12)17-8(3)11(14)7(2)16-17/h6,10H,4-5H2,1-3H3
InChIKeyANBFUEVRBSCXMY-UHFFFAOYSA-N
MW304.25 g/mol
LogP4.35
Rot. Bonds4

About 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole

2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 55038461) has the molecular formula C12H15Cl2N3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID55038461
Molecular FormulaC12H15Cl2N3S
Molecular Weight304.25 g/mol
Exact Mass303.04
IUPAC Name2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCCC(c1nc(CCl)cs1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C12H15Cl2N3S/c1-4-10(12-15-9(5-13)6-18-12)17-8(3)11(14)7(2)16-17/h6,10H,4-5H2,1-3H3
InChIKeyANBFUEVRBSCXMY-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole (CID 55038461) is 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole is CCC(c1nc(CCl)cs1)n1nc(C)c(Cl)c1C.
What is the InChIKey of 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is ANBFUEVRBSCXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3S/c1-4-10(12-15-9(5-13)6-18-12)17-8(3)11(14)7(2)16-17/h6,10H,4-5H2,1-3H3.
What are the key properties of 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 304.25 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 55038461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).