2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid

C11H13N3O2S — CID 166253343

IUPAC2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid
SMILESCc1cn[nH]c1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C11H13N3O2S/c1-7-5-13-14-8(7)6-12-10(11(15)16)9-3-2-4-17-9/h2-5,10,12H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIXCBMIKHFVWRAC-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.70
Rot. Bonds5

About 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid

2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid (PubChem CID 166253343) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid
PubChem CID166253343
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid
SMILESCc1cn[nH]c1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C11H13N3O2S/c1-7-5-13-14-8(7)6-12-10(11(15)16)9-3-2-4-17-9/h2-5,10,12H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIXCBMIKHFVWRAC-UHFFFAOYSA-N
XLogP1.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid (CID 166253343) is 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid is Cc1cn[nH]c1CNC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is IXCBMIKHFVWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-5-13-14-8(7)6-12-10(11(15)16)9-3-2-4-17-9/h2-5,10,12H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid?
2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1H-pyrazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 166253343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).