2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid

C15H21N3O2S — CID 72852817

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid
SMILESCc1cc(C)n(CCCN(C)C(C(=O)O)c2ccsc2)n1
InChIInChI=1S/C15H21N3O2S/c1-11-9-12(2)18(16-11)7-4-6-17(3)14(15(19)20)13-5-8-21-10-13/h5,8-10,14H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyMTCTXEQQKVNZIQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.71
Rot. Bonds7

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid (PubChem CID 72852817) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid
PubChem CID72852817
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid
SMILESCc1cc(C)n(CCCN(C)C(C(=O)O)c2ccsc2)n1
InChIInChI=1S/C15H21N3O2S/c1-11-9-12(2)18(16-11)7-4-6-17(3)14(15(19)20)13-5-8-21-10-13/h5,8-10,14H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyMTCTXEQQKVNZIQ-UHFFFAOYSA-N
XLogP2.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid (CID 72852817) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid is Cc1cc(C)n(CCCN(C)C(C(=O)O)c2ccsc2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid?
The InChIKey is MTCTXEQQKVNZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11-9-12(2)18(16-11)7-4-6-17(3)14(15(19)20)13-5-8-21-10-13/h5,8-10,14H,4,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid has a molecular weight of 307.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl-methylamino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 72852817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).