methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate

C13H17N3O2S — CID 64975132

IUPACmethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C
InChIInChI=1S/C13H17N3O2S/c1-8-11(9(2)16-15-8)12(13(17)18-3)14-7-10-5-4-6-19-10/h4-6,12,14H,7H2,1-3H3,(H,15,16)
InChIKeyFNXCIYJUDLKFSF-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.09
Rot. Bonds5

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

methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 64975132) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID64975132
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C
InChIInChI=1S/C13H17N3O2S/c1-8-11(9(2)16-15-8)12(13(17)18-3)14-7-10-5-4-6-19-10/h4-6,12,14H,7H2,1-3H3,(H,15,16)
InChIKeyFNXCIYJUDLKFSF-UHFFFAOYSA-N
XLogP2.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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){[(3-methyl-2-thienyl)carbonyl]amino}acetic acid
CID 50958112
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
methyl (2S)-3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
CID 43776144
methyl 4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate
CID 43782280
methyl (2S)-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
CID 43786772
methyl 2-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
CID 43787200
methyl 3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoate
CID 43788491
methyl 3-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
CID 60781571

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate (CID 64975132) is methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate is COC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C.
What is the InChIKey of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is FNXCIYJUDLKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-11(9(2)16-15-8)12(13(17)18-3)14-7-10-5-4-6-19-10/h4-6,12,14H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 279.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 64975132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).