4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid

C8H5ClN2O3S — CID 82478768

IUPAC4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESO=C(O)c1[nH][nH]c(=O)c1-c1ccc(Cl)s1
InChIInChI=1S/C8H5ClN2O3S/c9-4-2-1-3(15-4)5-6(8(13)14)10-11-7(5)12/h1-2H,(H,13,14)(H2,10,11,12)
InChIKeyPUUOBAQKGNARDU-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.78
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid

4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (PubChem CID 82478768) has the molecular formula C8H5ClN2O3S and a molecular weight of 244.66 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
PubChem CID82478768
Molecular FormulaC8H5ClN2O3S
Molecular Weight244.66 g/mol
Exact Mass243.97
IUPAC Name4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESO=C(O)c1[nH][nH]c(=O)c1-c1ccc(Cl)s1
InChIInChI=1S/C8H5ClN2O3S/c9-4-2-1-3(15-4)5-6(8(13)14)10-11-7(5)12/h1-2H,(H,13,14)(H2,10,11,12)
InChIKeyPUUOBAQKGNARDU-UHFFFAOYSA-N
XLogP1.78
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-chlorothiophen-2-yl)-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 62366086
3-chloro-5-(5-chlorothiophen-2-yl)benzoic acid
CID 107957397
3-(5-chlorothiophen-2-yl)-1,2-dihydropyrrol-5-one
CID 11117050
2-tert-butyl-5-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
CID 106511070
5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619407
4-(5-chlorothiophen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 82130600
5-(5-chlorothiophen-2-yl)-1,2-oxazole-4-carboxylic acid
CID 71695554
2-(5-chlorothiophen-2-yl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64715806
4-(1-methyl-2-oxo-3H-indol-5-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
CID 82488652
(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19973531
3-(5-chlorothiophen-2-yl)-1-methylpyrazole-5-carboxylic acid
CID 82293487
3-(5-chlorothiophen-2-yl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454708

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (CID 82478768) is 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is O=C(O)c1[nH][nH]c(=O)c1-c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The InChIKey is PUUOBAQKGNARDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S/c9-4-2-1-3(15-4)5-6(8(13)14)10-11-7(5)12/h1-2H,(H,13,14)(H2,10,11,12).
What are the key properties of 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid has a molecular weight of 244.66 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 82478768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).