3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C13H15N3O2S — CID 106936202

IUPAC3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESC=Cn1cc(CNC(CC(=O)O)c2cccs2)cn1
InChIInChI=1S/C13H15N3O2S/c1-2-16-9-10(8-15-16)7-14-11(6-13(17)18)12-4-3-5-19-12/h2-5,8-9,11,14H,1,6-7H2,(H,17,18)
InChIKeyHTDHODUBSXNSRV-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.35
Rot. Bonds7

About 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 106936202) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID106936202
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESC=Cn1cc(CNC(CC(=O)O)c2cccs2)cn1
InChIInChI=1S/C13H15N3O2S/c1-2-16-9-10(8-15-16)7-14-11(6-13(17)18)12-4-3-5-19-12/h2-5,8-9,11,14H,1,6-7H2,(H,17,18)
InChIKeyHTDHODUBSXNSRV-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106936694
3-[(1-tert-butylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43787534
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(1-ethenylpyrazol-4-yl)methylamino]butanamide
CID 106937399
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
methyl 2-[(1-ethenylpyrazol-4-yl)methylamino]propanoate
CID 106936687
3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79285583

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 106936202) is 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is C=Cn1cc(CNC(CC(=O)O)c2cccs2)cn1.
What is the InChIKey of 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is HTDHODUBSXNSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-16-9-10(8-15-16)7-14-11(6-13(17)18)12-4-3-5-19-12/h2-5,8-9,11,14H,1,6-7H2,(H,17,18).
What are the key properties of 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethenylpyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 106936202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).