4-(chloromethyl)-1-thiophen-2-ylpyrazole

C8H7ClN2S — CID 59759400

IUPAC4-(chloromethyl)-1-thiophen-2-ylpyrazole
SMILESClCc1cnn(-c2cccs2)c1
InChIInChI=1S/C8H7ClN2S/c9-4-7-5-10-11(6-7)8-2-1-3-12-8/h1-3,5-6H,4H2
InChIKeyNLCSCQKBGNVQDA-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.67
Rot. Bonds2

About 4-(chloromethyl)-1-thiophen-2-ylpyrazole

4-(chloromethyl)-1-thiophen-2-ylpyrazole (PubChem CID 59759400) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-thiophen-2-ylpyrazole
PubChem CID59759400
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name4-(chloromethyl)-1-thiophen-2-ylpyrazole
SMILESClCc1cnn(-c2cccs2)c1
InChIInChI=1S/C8H7ClN2S/c9-4-7-5-10-11(6-7)8-2-1-3-12-8/h1-3,5-6H,4H2
InChIKeyNLCSCQKBGNVQDA-UHFFFAOYSA-N
XLogP2.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Thiophen-2-yl)-1H-pyrazole
CID 12554484
4-Chloro-1-thiophen-2-ylpyrazole
CID 91477161
4-Fluoro-1-thiophen-2-ylpyrazole
CID 91802495
1-Thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 153727318
1-(Thiophen-3-ylmethyl)pyrazole
CID 63812394
5-methyl-1-(2-thienyl)-1H-pyrazole
CID 67207277
3-methyl-1-(2-thienyl)-1H-pyrazole
CID 67207650
1-(3-Bromothiophen-2-yl)pyrazole
CID 68656065
2-(4-methyl-1H-pyrazol-1-yl)thiophen-3-amine
CID 68784506
1-(3-Methylthiophen-2-yl)pyrazole
CID 69827317
5-Pyrazol-1-ylthiophene-2-thiol
CID 70532458
4-Iodo-1-(5-iodothiophen-2-yl)pyrazole
CID 70864816

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-thiophen-2-ylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-thiophen-2-ylpyrazole (CID 59759400) is 4-(chloromethyl)-1-thiophen-2-ylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-thiophen-2-ylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-thiophen-2-ylpyrazole is ClCc1cnn(-c2cccs2)c1.
What is the InChIKey of 4-(chloromethyl)-1-thiophen-2-ylpyrazole?
The InChIKey is NLCSCQKBGNVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-4-7-5-10-11(6-7)8-2-1-3-12-8/h1-3,5-6H,4H2.
What are the key properties of 4-(chloromethyl)-1-thiophen-2-ylpyrazole?
4-(chloromethyl)-1-thiophen-2-ylpyrazole has a molecular weight of 198.68 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-thiophen-2-ylpyrazole is sourced from PubChem (CID 59759400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).