2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

C15H16ClN3O3S — CID 120696680

IUPAC2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C15H16ClN3O3S/c1-15(2,14(21)22)19-8-9(7-17-19)18-13(20)11-6-10(23-3)4-5-12(11)16/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyVUYJHKYYOHDFMC-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696680) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696680
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C15H16ClN3O3S/c1-15(2,14(21)22)19-8-9(7-17-19)18-13(20)11-6-10(23-3)4-5-12(11)16/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyVUYJHKYYOHDFMC-UHFFFAOYSA-N
XLogP3.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19410939
2-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methylsulfanylbenzamide
CID 19409907
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-chloro-5-methylsulfanyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-4-yl]benzamide
CID 53167948
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406013
2-methyl-2-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696985
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697175
2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697471
2-[4-[(3-fluoro-5-methylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696220
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
2-[4-[[2-(methoxymethyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696342

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696680) is 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is CSc1ccc(Cl)c(C(=O)Nc2cnn(C(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is VUYJHKYYOHDFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-15(2,14(21)22)19-8-9(7-17-19)18-13(20)11-6-10(23-3)4-5-12(11)16/h4-8H,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).