2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid

C14H17N3O3S — CID 115288173

IUPAC2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid
SMILESCn1cc(C(NC(=O)CCCc2cccs2)C(=O)O)cn1
InChIInChI=1S/C14H17N3O3S/c1-17-9-10(8-15-17)13(14(19)20)16-12(18)6-2-4-11-5-3-7-21-11/h3,5,7-9,13H,2,4,6H2,1H3,(H,16,18)(H,19,20)
InChIKeySUJPFQBJSDKKNA-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.75
Rot. Bonds7

About 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid

2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid (PubChem CID 115288173) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid
PubChem CID115288173
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid
SMILESCn1cc(C(NC(=O)CCCc2cccs2)C(=O)O)cn1
InChIInChI=1S/C14H17N3O3S/c1-17-9-10(8-15-17)13(14(19)20)16-12(18)6-2-4-11-5-3-7-21-11/h3,5,7-9,13H,2,4,6H2,1H3,(H,16,18)(H,19,20)
InChIKeySUJPFQBJSDKKNA-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
CID 119367978
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288789
2-[[2-(4-methylphenyl)acetyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288221
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288119
N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 129478459
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134037051
N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-5-thiophen-2-ylpentanamide
CID 110306130
2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288096
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
N-(2-chloro-1-phenylethyl)-4-thiophen-2-ylbutanamide
CID 114300037
2-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119224095

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid (CID 115288173) is 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid is Cn1cc(C(NC(=O)CCCc2cccs2)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid?
The InChIKey is SUJPFQBJSDKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-17-9-10(8-15-17)13(14(19)20)16-12(18)6-2-4-11-5-3-7-21-11/h3,5,7-9,13H,2,4,6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid has a molecular weight of 307.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid is sourced from PubChem (CID 115288173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).