4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid

C11H19N3O2S — CID 55143981

IUPAC4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-3-5-12-10(11(15)16)4-6-17-9-7-13-14(2)8-9/h7-8,10,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyKQVHHYUGUOZTTF-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.36
Rot. Bonds8

About 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid

4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid (PubChem CID 55143981) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid
PubChem CID55143981
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-3-5-12-10(11(15)16)4-6-17-9-7-13-14(2)8-9/h7-8,10,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyKQVHHYUGUOZTTF-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid
CID 170770398
4,4,4-Trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 67517570
2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 25220521
2-(1-ethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 25220522
(2R,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 28600197
(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 28600199
(2R,4R)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 28600201
(2S,4R)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 28600203
(2R)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 28788980
(2S)-4-methylsulfanyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 28788982
(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 28788992

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid (CID 55143981) is 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid is CCCNC(CCSc1cnn(C)c1)C(=O)O.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is KQVHHYUGUOZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-5-12-10(11(15)16)4-6-17-9-7-13-14(2)8-9/h7-8,10,12H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid?
4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 55143981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).