3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid

C11H13N3O2S — CID 43727776

IUPAC3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccn[nH]1)c1cccs1
InChIInChI=1S/C11H13N3O2S/c15-11(16)6-9(10-2-1-5-17-10)12-7-8-3-4-13-14-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
InChIKeyIGLQEYONCHMMLP-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.78
Rot. Bonds6

About 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid

3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727776) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727776
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccn[nH]1)c1cccs1
InChIInChI=1S/C11H13N3O2S/c15-11(16)6-9(10-2-1-5-17-10)12-7-8-3-4-13-14-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)
InChIKeyIGLQEYONCHMMLP-UHFFFAOYSA-N
XLogP1.78
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid (CID 43727776) is 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1ccn[nH]1)c1cccs1.
What is the InChIKey of 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is IGLQEYONCHMMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-11(16)6-9(10-2-1-5-17-10)12-7-8-3-4-13-14-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid?
3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).