2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid

C17H21N3O3S — CID 119230981

IUPAC2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H21N3O3S/c1-12(2)16(24-11-13-6-4-3-5-7-13)17(23)18-14-8-9-20(19-14)10-15(21)22/h3-9,12,16H,10-11H2,1-2H3,(H,21,22)(H,18,19,23)
InChIKeyVPJYNNSSLKHLAB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.86
Rot. Bonds8

About 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid

2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid (PubChem CID 119230981) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
PubChem CID119230981
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
SMILESCC(C)C(SCc1ccccc1)C(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C17H21N3O3S/c1-12(2)16(24-11-13-6-4-3-5-7-13)17(23)18-14-8-9-20(19-14)10-15(21)22/h3-9,12,16H,10-11H2,1-2H3,(H,21,22)(H,18,19,23)
InChIKeyVPJYNNSSLKHLAB-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2-[3-[[2-(5-methyltetrazol-1-yl)-3-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230638
2-[3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]pyrazol-1-yl]acetic acid
CID 120524711
2-[3-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]acetic acid
CID 119231009
2-[3-[[2-(2-phenylethoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230954
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
N-(6-amino-3-pyridinyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119515772
2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230920
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119497245
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
CID 119231174
2-[3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 120687319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid (CID 119230981) is 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid is CC(C)C(SCc1ccccc1)C(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid?
The InChIKey is VPJYNNSSLKHLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(2)16(24-11-13-6-4-3-5-7-13)17(23)18-14-8-9-20(19-14)10-15(21)22/h3-9,12,16H,10-11H2,1-2H3,(H,21,22)(H,18,19,23).
What are the key properties of 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid?
2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-benzylsulfanyl-3-methylbutanoyl)amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).