N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine

C8H9ClN4S — CID 177246220

IUPACN-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCn1nc(Nc2nccs2)cc1CCl
InChIInChI=1S/C8H9ClN4S/c1-13-6(5-9)4-7(12-13)11-8-10-2-3-14-8/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyJIVPDTZRHNRXFK-UHFFFAOYSA-N
MW228.71 g/mol
LogP2.36
Rot. Bonds3

About N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine

N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine (PubChem CID 177246220) has the molecular formula C8H9ClN4S and a molecular weight of 228.71 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine
PubChem CID177246220
Molecular FormulaC8H9ClN4S
Molecular Weight228.71 g/mol
Exact Mass228.02
IUPAC NameN-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine
SMILESCn1nc(Nc2nccs2)cc1CCl
InChIInChI=1S/C8H9ClN4S/c1-13-6(5-9)4-7(12-13)11-8-10-2-3-14-8/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyJIVPDTZRHNRXFK-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
N-methyl-1,3-thiazol-2-amine;dihydrochloride
CID 87242270
N-(6-ethyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 59152191
7-methyl-8-methylidene-3-N-(1,3-thiazol-2-yl)-2,7-naphthyridine-1,3-diamine
CID 143841441
2-(chloromethyl)-1,3-thiazole;hydrochloride
CID 23043559
1-methyl-5-propan-2-yl-N-(1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 110674204
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-amine
CID 60754232
N-[5-(3-chloro-2-pyridinyl)-1-methylindazol-3-yl]-1,3-thiazol-2-amine
CID 87420112
methane;N-methyl-1,3-thiazol-2-amine
CID 157106856
N-(2,3,4,6-tetramethylphenyl)-1,3-thiazol-2-amine
CID 142625572
N-(2-chloropropyl)-1,3-thiazol-2-amine
CID 65027252
N-(3-methylpentan-3-yl)-1,3-thiazol-2-amine
CID 106329523

Frequently Asked Questions

What is the IUPAC name of N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine (CID 177246220) is N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine is Cn1nc(Nc2nccs2)cc1CCl.
What is the InChIKey of N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is JIVPDTZRHNRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4S/c1-13-6(5-9)4-7(12-13)11-8-10-2-3-14-8/h2-4H,5H2,1H3,(H,10,11,12).
What are the key properties of N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine?
N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 228.71 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(chloromethyl)-1-methylpyrazol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 177246220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).