2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid

C13H15N3O3S — CID 115283766

IUPAC2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H15N3O3S/c1-7-9(8(2)16-15-7)6-11(17)14-12(13(18)19)10-4-3-5-20-10/h3-5,12H,6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFOUXSMANTNDUFS-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.57
Rot. Bonds5

About 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115283766) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115283766
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H15N3O3S/c1-7-9(8(2)16-15-7)6-11(17)14-12(13(18)19)10-4-3-5-20-10/h3-5,12H,6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFOUXSMANTNDUFS-UHFFFAOYSA-N
XLogP1.57
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid (CID 115283766) is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid is Cc1n[nH]c(C)c1CC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is FOUXSMANTNDUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7-9(8(2)16-15-7)6-11(17)14-12(13(18)19)10-4-3-5-20-10/h3-5,12H,6H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115283766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).