4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride

C8H9Cl2N3S — CID 42958933

IUPAC4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride
SMILESCl.Cn1cc(-c2nc(CCl)cs2)cn1
InChIInChI=1S/C8H8ClN3S.ClH/c1-12-4-6(3-10-12)8-11-7(2-9)5-13-8;/h3-5H,2H2,1H3;1H
InChIKeyHNFUAJWZSJIATE-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.70
Rot. Bonds2

About 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride

4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride (PubChem CID 42958933) has the molecular formula C8H9Cl2N3S and a molecular weight of 250.15 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride
PubChem CID42958933
Molecular FormulaC8H9Cl2N3S
Molecular Weight250.15 g/mol
Exact Mass248.99
IUPAC Name4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride
SMILESCl.Cn1cc(-c2nc(CCl)cs2)cn1
InChIInChI=1S/C8H8ClN3S.ClH/c1-12-4-6(3-10-12)8-11-7(2-9)5-13-8;/h3-5H,2H2,1H3;1H
InChIKeyHNFUAJWZSJIATE-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.70
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 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride (CID 42958933) is 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride is Cl.Cn1cc(-c2nc(CCl)cs2)cn1.
What is the InChIKey of 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride?
The InChIKey is HNFUAJWZSJIATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S.ClH/c1-12-4-6(3-10-12)8-11-7(2-9)5-13-8;/h3-5H,2H2,1H3;1H.
What are the key properties of 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride?
4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride has a molecular weight of 250.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 42958933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).