2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid

C8H12N2O2S — CID 107421591

IUPAC2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(SCn1cccn1)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-8(2,7(11)12)13-6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyBBQXSTXAVSPBRM-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid

2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid (PubChem CID 107421591) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
PubChem CID107421591
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
SMILESCC(C)(SCn1cccn1)C(=O)O
InChIInChI=1S/C8H12N2O2S/c1-8(2,7(11)12)13-6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyBBQXSTXAVSPBRM-UHFFFAOYSA-N
XLogP1.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrazol-1-ylmethylsulfanyl)acetic acid
CID 107421560
2-fluoro-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 84654305
2-[ethyl(2-pyrazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62822178
2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
CID 81229830
1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole
CID 87477588
2,2-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 81367964
2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 79792060
2-methyl-2-[methyl(3-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 62817737
3-methyl-4-pyrazol-1-ylbut-2-enoic acid
CID 77005716
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(pyrazol-1-ylmethyl)propanoic acid
CID 76518935
2-ethyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 79806989
ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid (CID 107421591) is 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid is CC(C)(SCn1cccn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid?
The InChIKey is BBQXSTXAVSPBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-8(2,7(11)12)13-6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid?
2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).