methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate

C17H15N3O3S — CID 55738909

IUPACmethyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-17(22)12-6-4-11(5-7-12)10-18-16(21)14-9-13(19-20-14)15-3-2-8-24-15/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyVPGIFIVPBMIURC-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.85
Rot. Bonds5

About methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate

methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate (PubChem CID 55738909) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate
PubChem CID55738909
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-17(22)12-6-4-11(5-7-12)10-18-16(21)14-9-13(19-20-14)15-3-2-8-24-15/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyVPGIFIVPBMIURC-UHFFFAOYSA-N
XLogP2.85
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate (CID 55738909) is methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)cc1.
What is the InChIKey of methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate?
The InChIKey is VPGIFIVPBMIURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-17(22)12-6-4-11(5-7-12)10-18-16(21)14-9-13(19-20-14)15-3-2-8-24-15/h2-9H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate?
methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate has a molecular weight of 341.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 55738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).