4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid

C9H7ClN2O2S — CID 19620559

IUPAC4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyWGFXMSKSEJEUQC-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.34
Rot. Bonds3

About 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid

4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 19620559) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID19620559
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Cn2cc(Cl)cn2)cs1
InChIInChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyWGFXMSKSEJEUQC-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 19620559) is 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Cn2cc(Cl)cn2)cs1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is WGFXMSKSEJEUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 242.69 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).