2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C12H15N3O2S — CID 82894868

IUPAC2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1[nH]ncc1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H15N3O2S/c1-8-9(6-14-15-8)5-13-7-11-3-2-10(18-11)4-12(16)17/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFNSBYFKALCADIA-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.70
Rot. Bonds6

About 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894868) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894868
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1[nH]ncc1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H15N3O2S/c1-8-9(6-14-15-8)5-13-7-11-3-2-10(18-11)4-12(16)17/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFNSBYFKALCADIA-UHFFFAOYSA-N
XLogP1.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82894868) is 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is Cc1[nH]ncc1CNCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is FNSBYFKALCADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-9(6-14-15-8)5-13-7-11-3-2-10(18-11)4-12(16)17/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 265.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).