2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid

C15H18N4O4S — CID 120696381

IUPAC2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCNC(=O)c2cccs2)cn1
InChIInChI=1S/C15H18N4O4S/c1-15(2,14(22)23)19-9-10(8-17-19)18-12(20)5-6-16-13(21)11-4-3-7-24-11/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)(H,18,20)(H,22,23)
InChIKeyRZJXWTGVFDMDMY-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.52
Rot. Bonds7

About 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid (PubChem CID 120696381) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
PubChem CID120696381
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CCNC(=O)c2cccs2)cn1
InChIInChI=1S/C15H18N4O4S/c1-15(2,14(22)23)19-9-10(8-17-19)18-12(20)5-6-16-13(21)11-4-3-7-24-11/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)(H,18,20)(H,22,23)
InChIKeyRZJXWTGVFDMDMY-UHFFFAOYSA-N
XLogP1.52
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
CID 120697578
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 27648785
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
N-[3-(3-acetylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497033
N-[3-(4-methylsulfonylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 18191008
N-[4-[[6-(dimethylamino)-3-pyridinyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 30294941
2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697596
N-[3-oxo-3-[4-(propan-2-ylcarbamoylamino)anilino]propyl]thiophene-2-carboxamide
CID 38196534
N-[3-[[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 38996537
N-[3-(3-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499765
N-[3-[3-(ethylcarbamoyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 46421922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid (CID 120696381) is 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)CCNC(=O)c2cccs2)cn1.
What is the InChIKey of 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid?
The InChIKey is RZJXWTGVFDMDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-15(2,14(22)23)19-9-10(8-17-19)18-12(20)5-6-16-13(21)11-4-3-7-24-11/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)(H,18,20)(H,22,23).
What are the key properties of 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).