5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

C12H10ClFN2O3S — CID 116632557

IUPAC5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O3S/c1-16-11(8(5-15-16)12(17)18)6-20(19)7-2-3-10(14)9(13)4-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJJHFWQZGUHPOIS-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.22
Rot. Bonds4

About 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632557) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632557
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Name5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN2O3S/c1-16-11(8(5-15-16)12(17)18)6-20(19)7-2-3-10(14)9(13)4-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyJJHFWQZGUHPOIS-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
5-[(2-bromophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632519
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632556
6-[(3-chloro-4-fluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905214
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 113318087
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid (CID 116632557) is 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JJHFWQZGUHPOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c1-16-11(8(5-15-16)12(17)18)6-20(19)7-2-3-10(14)9(13)4-7/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 316.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).