4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

C8H12N2O2S — CID 61384823

IUPAC4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SCCCC(=O)O)cn1
InChIInChI=1S/C8H12N2O2S/c1-10-6-7(5-9-10)13-4-2-3-8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyRUPJRNLAMGTTNB-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.38
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid

4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (PubChem CID 61384823) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
PubChem CID61384823
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
SMILESCn1cc(SCCCC(=O)O)cn1
InChIInChI=1S/C8H12N2O2S/c1-10-6-7(5-9-10)13-4-2-3-8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyRUPJRNLAMGTTNB-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylpyrazol-4-yl)sulfanylbutanehydrazide
CID 63590297
4-(1-methylpyrazol-4-yl)sulfanylbutanimidamide
CID 61385146
3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82778475
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
N-(2-amino-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)sulfanylbutanamide
CID 61384713
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 106807455
2-ethyl-4-(1-methylpyrazol-4-yl)sulfanylbut-2-enoic acid
CID 77101933
N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
CID 62582126
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]ethanol
CID 61385152
N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
CID 61384728
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 107508323

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid (CID 61384823) is 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is Cn1cc(SCCCC(=O)O)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
The InChIKey is RUPJRNLAMGTTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-10-6-7(5-9-10)13-4-2-3-8(11)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid?
4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 61384823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).