methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate

C18H17N3O3S — CID 71808131

IUPACmethyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2ccc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-18(23)14-6-4-13(5-7-14)17(22)19-9-11-21-10-8-15(20-21)16-3-2-12-25-16/h2-8,10,12H,9,11H2,1H3,(H,19,22)
InChIKeyYPVDUBCEJVULGC-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate (PubChem CID 71808131) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
PubChem CID71808131
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2ccc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H17N3O3S/c1-24-18(23)14-6-4-13(5-7-14)17(22)19-9-11-21-10-8-15(20-21)16-3-2-12-25-16/h2-8,10,12H,9,11H2,1H3,(H,19,22)
InChIKeyYPVDUBCEJVULGC-UHFFFAOYSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]butanamide
CID 121139809
2-bromo-5-methoxy-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]benzamide
CID 121139929
2,5-dichloro-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]benzamide
CID 121139893
N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]cyclopropanecarboxamide
CID 71808092
1-thiophen-2-yl-3-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
CID 71808177
N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzothiazole-2-carboxamide
CID 71808130
5-bromo-2-chloro-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]benzamide
CID 121139935
(1R)-N-[2-(3-thiophen-2-ylpyrazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97417285
4-ethyl-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]benzamide
CID 90587985
4-methyl-N-[2-(3-pyridin-2-ylpyrazol-1-yl)ethyl]benzamide
CID 90588265
3-methoxy-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzamide
CID 16905657
4-fluoro-N-[2-[3-(4-methyl-1,3-thiazol-2-yl)pyrazol-1-yl]ethyl]benzamide
CID 141198060

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate (CID 71808131) is methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCn2ccc(-c3cccs3)n2)cc1.
What is the InChIKey of methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The InChIKey is YPVDUBCEJVULGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-18(23)14-6-4-13(5-7-14)17(22)19-9-11-21-10-8-15(20-21)16-3-2-12-25-16/h2-8,10,12H,9,11H2,1H3,(H,19,22).
What are the key properties of methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate has a molecular weight of 355.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 71808131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).