2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid

C17H23N3O3S — CID 120697578

IUPAC2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCCCCc2cccs2)cn1
InChIInChI=1S/C17H23N3O3S/c1-17(2,16(22)23)20-12-13(11-18-20)19-15(21)9-5-3-4-7-14-8-6-10-24-14/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySJTXZYIDIIDCFJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.51
Rot. Bonds9

About 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid (PubChem CID 120697578) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
PubChem CID120697578
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCCCCc2cccs2)cn1
InChIInChI=1S/C17H23N3O3S/c1-17(2,16(22)23)20-12-13(11-18-20)19-15(21)9-5-3-4-7-14-8-6-10-24-14/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySJTXZYIDIIDCFJ-UHFFFAOYSA-N
XLogP3.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120696381
2-methyl-2-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696800
2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697596
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404
N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpentanamide
CID 5234627
2-[4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696739
2-methyl-2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120697646
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
5-thiophen-2-ylpentanehydrazide
CID 70194284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid (CID 120697578) is 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)CCCCCc2cccs2)cn1.
What is the InChIKey of 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid?
The InChIKey is SJTXZYIDIIDCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,16(22)23)20-12-13(11-18-20)19-15(21)9-5-3-4-7-14-8-6-10-24-14/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid has a molecular weight of 349.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).