2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid

C12H15N3O2S — CID 82893982

IUPAC2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCCn1cc(NCc2ccc(CC(=O)O)s2)cn1
InChIInChI=1S/C12H15N3O2S/c1-2-15-8-9(6-14-15)13-7-11-4-3-10(18-11)5-12(16)17/h3-4,6,8,13H,2,5,7H2,1H3,(H,16,17)
InChIKeyVQBJQGZTOFBMBZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.20
Rot. Bonds6

About 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82893982) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82893982
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCCn1cc(NCc2ccc(CC(=O)O)s2)cn1
InChIInChI=1S/C12H15N3O2S/c1-2-15-8-9(6-14-15)13-7-11-4-3-10(18-11)5-12(16)17/h3-4,6,8,13H,2,5,7H2,1H3,(H,16,17)
InChIKeyVQBJQGZTOFBMBZ-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid (CID 82893982) is 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid is CCn1cc(NCc2ccc(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is VQBJQGZTOFBMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-15-8-9(6-14-15)13-7-11-4-3-10(18-11)5-12(16)17/h3-4,6,8,13H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 265.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1-ethylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82893982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).