5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate

C8H4ClN2O2S- — CID 7048411

IUPAC5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C8H5ClN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)/p-1
InChIKeyGYIXQBMJJZNZJW-UHFFFAOYSA-M
MW227.65 g/mol
LogP1.16
Rot. Bonds2

About 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate

5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate (PubChem CID 7048411) has the molecular formula C8H4ClN2O2S- and a molecular weight of 227.65 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate
PubChem CID7048411
Molecular FormulaC8H4ClN2O2S-
Molecular Weight227.65 g/mol
Exact Mass226.97
IUPAC Name5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate
SMILESO=C([O-])c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C8H5ClN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)/p-1
InChIKeyGYIXQBMJJZNZJW-UHFFFAOYSA-M
XLogP1.16
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate (CID 7048411) is 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate is O=C([O-])c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is GYIXQBMJJZNZJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClN2O2S/c9-7-2-1-6(14-7)4-3-5(8(12)13)11-10-4/h1-3H,(H,10,11)(H,12,13)/p-1.
What are the key properties of 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate?
5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 227.65 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 7048411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).