3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C13H17N3O2S — CID 43727771

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1n[nH]c(C)c1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-8-10(9(2)16-15-8)7-14-11(6-13(17)18)12-4-3-5-19-12/h3-5,11,14H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPGGXYDAPIHRQNH-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.39
Rot. Bonds6

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727771) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727771
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1n[nH]c(C)c1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C13H17N3O2S/c1-8-10(9(2)16-15-8)7-14-11(6-13(17)18)12-4-3-5-19-12/h3-5,11,14H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPGGXYDAPIHRQNH-UHFFFAOYSA-N
XLogP2.39
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43727771) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is Cc1n[nH]c(C)c1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is PGGXYDAPIHRQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-10(9(2)16-15-8)7-14-11(6-13(17)18)12-4-3-5-19-12/h3-5,11,14H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).