2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid

C13H13N3O3S — CID 61017597

IUPAC2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid
SMILESCSc1ccc(C(=O)Nc2cnn(CC(=O)O)c2)cc1
InChIInChI=1S/C13H13N3O3S/c1-20-11-4-2-9(3-5-11)13(19)15-10-6-14-16(7-10)8-12(17)18/h2-7H,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyHYLUKZUWTGAJIZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.94
Rot. Bonds5

About 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid

2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid (PubChem CID 61017597) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid
PubChem CID61017597
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid
SMILESCSc1ccc(C(=O)Nc2cnn(CC(=O)O)c2)cc1
InChIInChI=1S/C13H13N3O3S/c1-20-11-4-2-9(3-5-11)13(19)15-10-6-14-16(7-10)8-12(17)18/h2-7H,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyHYLUKZUWTGAJIZ-UHFFFAOYSA-N
XLogP1.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
2-[4-(1H-pyrazole-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 61019180
2-[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 138002030
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(1H-pyrrole-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 61018085
2-[4-(1H-indole-6-carbonylamino)pyrazol-1-yl]acetic acid
CID 63748236
4-amino-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]benzamide
CID 43705831
4-amino-N-(1-ethylpyrazol-4-yl)benzamide
CID 43543193
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-[(dimethylamino)methyl]-N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 136522886
2-[4-[(1-propan-2-ylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61017856
2-[4-[[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid (CID 61017597) is 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid is CSc1ccc(C(=O)Nc2cnn(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid?
The InChIKey is HYLUKZUWTGAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-20-11-4-2-9(3-5-11)13(19)15-10-6-14-16(7-10)8-12(17)18/h2-7H,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid?
2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylsulfanylbenzoyl)amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).