1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole

C10H11ClN2S — CID 63812244

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccc(Cl)s2)n1
InChIInChI=1S/C10H11ClN2S/c1-7-5-8(2)13(12-7)6-9-3-4-10(11)14-9/h3-5H,6H2,1-2H3
InChIKeyURDVWGXUBXACGP-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.26
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole

1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole (PubChem CID 63812244) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole
PubChem CID63812244
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccc(Cl)s2)n1
InChIInChI=1S/C10H11ClN2S/c1-7-5-8(2)13(12-7)6-9-3-4-10(11)14-9/h3-5H,6H2,1-2H3
InChIKeyURDVWGXUBXACGP-UHFFFAOYSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole (CID 63812244) is 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(Cc2ccc(Cl)s2)n1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole?
The InChIKey is URDVWGXUBXACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c1-7-5-8(2)13(12-7)6-9-3-4-10(11)14-9/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole?
1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole has a molecular weight of 226.73 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 63812244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).