2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid

C18H15ClN2O2S — CID 3652859

IUPAC2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid
SMILESCn1nc(-c2ccccc2)c(CSc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C18H15ClN2O2S/c1-21-17(19)14(16(20-21)12-7-3-2-4-8-12)11-24-15-10-6-5-9-13(15)18(22)23/h2-10H,11H2,1H3,(H,22,23)
InChIKeyUHXDJEWUSOLGEL-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.73
Rot. Bonds5

About 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid

2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid (PubChem CID 3652859) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid
PubChem CID3652859
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid
SMILESCn1nc(-c2ccccc2)c(CSc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C18H15ClN2O2S/c1-21-17(19)14(16(20-21)12-7-3-2-4-8-12)11-24-15-10-6-5-9-13(15)18(22)23/h2-10H,11H2,1H3,(H,22,23)
InChIKeyUHXDJEWUSOLGEL-UHFFFAOYSA-N
XLogP4.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzoyloxy)-N-{[5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9637106
N-(benzoyloxy)-N-{[5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine
CID 9659430
[[5-[(4-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 3810504
Benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester
CID 4366024
8-Fluoro-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 46257767
3-[[2-Methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfanyl]benzoic acid
CID 58733843
2-[4-Chloro-5-(4-fluorophenyl)-2-(methoxymethyl)pyrazol-3-yl]benzoic acid
CID 135132617
2-[4-Chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
CID 135132785
4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 150393515
4-ethyl-8-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 172709857
1-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylic acid
CID 53212850
[(Z)-[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 5929118

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid (CID 3652859) is 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid is Cn1nc(-c2ccccc2)c(CSc2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid?
The InChIKey is UHXDJEWUSOLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c1-21-17(19)14(16(20-21)12-7-3-2-4-8-12)11-24-15-10-6-5-9-13(15)18(22)23/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid?
2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid has a molecular weight of 358.85 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 3652859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).