2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid

C15H21N3O2S — CID 82887581

IUPAC2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCc1nn(C(C)C)c(C)c1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C15H21N3O2S/c1-9(2)18-11(4)15(10(3)17-18)16-8-13-6-5-12(21-13)7-14(19)20/h5-6,9,16H,7-8H2,1-4H3,(H,19,20)
InChIKeyZRLMTTILLOSDNQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.38
Rot. Bonds6

About 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82887581) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82887581
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCc1nn(C(C)C)c(C)c1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C15H21N3O2S/c1-9(2)18-11(4)15(10(3)17-18)16-8-13-6-5-12(21-13)7-14(19)20/h5-6,9,16H,7-8H2,1-4H3,(H,19,20)
InChIKeyZRLMTTILLOSDNQ-UHFFFAOYSA-N
XLogP3.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid (CID 82887581) is 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid is Cc1nn(C(C)C)c(C)c1NCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is ZRLMTTILLOSDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)18-11(4)15(10(3)17-18)16-8-13-6-5-12(21-13)7-14(19)20/h5-6,9,16H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 307.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82887581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).