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

C14H19N3O2S — CID 64975133

IUPACethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C
InChIInChI=1S/C14H19N3O2S/c1-4-19-14(18)13(12-9(2)16-17-10(12)3)15-8-11-6-5-7-20-11/h5-7,13,15H,4,8H2,1-3H3,(H,16,17)
InChIKeySJKYSEHNYFVVDV-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 64975133) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID64975133
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C
InChIInChI=1S/C14H19N3O2S/c1-4-19-14(18)13(12-9(2)16-17-10(12)3)15-8-11-6-5-7-20-11/h5-7,13,15H,4,8H2,1-3H3,(H,16,17)
InChIKeySJKYSEHNYFVVDV-UHFFFAOYSA-N
XLogP2.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(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 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
ethyl 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoate
CID 61498556
ethyl 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64579304
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 64975131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate (CID 64975133) is ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate is CCOC(=O)C(NCc1cccs1)c1c(C)n[nH]c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is SJKYSEHNYFVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-19-14(18)13(12-9(2)16-17-10(12)3)15-8-11-6-5-7-20-11/h5-7,13,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate?
ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 293.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 64975133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).