2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid

C12H15N3O2S — CID 64975131

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-7-10(8(2)15-14-7)11(12(16)17)13-6-9-4-3-5-18-9/h3-5,11,13H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAYFLQBBIIOZFOX-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.00
Rot. Bonds5

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid (PubChem CID 64975131) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid
PubChem CID64975131
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESCc1n[nH]c(C)c1C(NCc1cccs1)C(=O)O
InChIInChI=1S/C12H15N3O2S/c1-7-10(8(2)15-14-7)11(12(16)17)13-6-9-4-3-5-18-9/h3-5,11,13H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAYFLQBBIIOZFOX-UHFFFAOYSA-N
XLogP2.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid
CID 167940338
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20950847
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 46341492
(3,5-dimethyl-1H-pyrazol-4-yl){[(4-methyl-5-phenyl-2-thienyl)carbonyl]amino}acetic acid
CID 50954455
(3,5-dimethyl-1H-pyrazol-4-yl){[(3-methyl-2-thienyl)carbonyl]amino}acetic acid
CID 50958112
(3,5-dimethyl-1H-pyrazol-4-yl)[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)amino]acetic acid
CID 50969553
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725037
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727771
3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727772
(3,5-dimethyl-1H-pyrazol-4-yl){[(2,5-dimethyl-3-thienyl)sulfonyl]amino}acetic acid
CID 50968277
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684
2-[3,5-Dimethyl-1-(2-thiophen-2-ylethyl)pyrazol-4-yl]acetic acid
CID 55236119

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid (CID 64975131) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid is Cc1n[nH]c(C)c1C(NCc1cccs1)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
The InChIKey is AYFLQBBIIOZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7-10(8(2)15-14-7)11(12(16)17)13-6-9-4-3-5-18-9/h3-5,11,13H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid has a molecular weight of 265.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid is sourced from PubChem (CID 64975131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).