2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C13H17N3O2S — CID 106037780

IUPAC2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1c(CNCc2ccc(CC(=O)O)s2)cnn1C
InChIInChI=1S/C13H17N3O2S/c1-9-10(7-15-16(9)2)6-14-8-12-4-3-11(19-12)5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDGKHLBFEDYLMRN-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.71
Rot. Bonds6

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

2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 106037780) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID106037780
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1c(CNCc2ccc(CC(=O)O)s2)cnn1C
InChIInChI=1S/C13H17N3O2S/c1-9-10(7-15-16(9)2)6-14-8-12-4-3-11(19-12)5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDGKHLBFEDYLMRN-UHFFFAOYSA-N
XLogP1.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 106037780) is 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is Cc1c(CNCc2ccc(CC(=O)O)s2)cnn1C.
What is the InChIKey of 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is DGKHLBFEDYLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-10(7-15-16(9)2)6-14-8-12-4-3-11(19-12)5-13(17)18/h3-4,7,14H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 279.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 106037780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).