2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid

C14H15ClN2O2S — CID 64929349

IUPAC2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
SMILESCc1nn(C)c(Cl)c1CSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-9-12(14(15)17(2)16-9)8-20-11-5-3-10(4-6-11)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyFQDSSGIBKLJYBD-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid

2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid (PubChem CID 64929349) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
PubChem CID64929349
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
SMILESCc1nn(C)c(Cl)c1CSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-9-12(14(15)17(2)16-9)8-20-11-5-3-10(4-6-11)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyFQDSSGIBKLJYBD-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(3-chlorophenyl)sulfanylmethyl]-1,3-dimethylpyrazole
CID 55101798
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
[5-chloro-1-methyl-3-[(4-methylphenyl)sulfanylmethyl]pyrazol-4-yl]methanol
CID 2763783
2-[4-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]acetic acid
CID 64928941
5-chloro-1,3-dimethyl-4-[(2-nitrophenyl)sulfanylmethyl]pyrazole
CID 60796876
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4-methylsulfanylphenyl)ethanol
CID 115832346
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-6-methyl-1H-pyridin-4-one
CID 70829874
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[1-(4-ethylphenyl)-2-hydroxyethyl]acetamide
CID 110028247
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
CID 64928160
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid (CID 64929349) is 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid is Cc1nn(C)c(Cl)c1CSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid?
The InChIKey is FQDSSGIBKLJYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-12(14(15)17(2)16-9)8-20-11-5-3-10(4-6-11)7-13(18)19/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid?
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid has a molecular weight of 310.81 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 64929349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).