methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate

C21H21N3O3S — CID 72718628

IUPACmethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-21(26)16-8-6-15(7-9-16)20(25)22-10-11-24-18(14-4-5-14)13-17(23-24)19-3-2-12-28-19/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,25)
InChIKeyINXZVBUAJNELES-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.71
Rot. Bonds7

About methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate

methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate (PubChem CID 72718628) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
PubChem CID72718628
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-21(26)16-8-6-15(7-9-16)20(25)22-10-11-24-18(14-4-5-14)13-17(23-24)19-3-2-12-28-19/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,25)
InChIKeyINXZVBUAJNELES-UHFFFAOYSA-N
XLogP3.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
CID 25218477
ethyl 3-(1-methyl-1H-pyrazole-5-amido)-5-phenylthiophene-2-carboxylate
CID 25284527
methyl 4-({2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71807748
N-{2-[5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}-2,6-difluorobenzamide
CID 72718622
methyl 3-(1-methyl-1H-pyrazole-3-amido)-5-phenylthiophene-2-carboxylate
CID 25284689
methyl 3-(1-ethyl-1H-pyrazole-5-carboxamido)-5-phenylthiophene-2-carboxylate
CID 42111276
methyl 2-(1-ethyl-5-methyl-1H-pyrazole-3-carboxamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44116425
methyl 2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamido)benzoate
CID 45503144
methyl 4-((2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)carbamoyl)benzoate
CID 71808131
methyl 4-{[(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamoyl}benzoate
CID 71808583
methyl 4-(N-(2-(5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 72718646
methyl 4-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 86266428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate (CID 72718628) is methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1.
What is the InChIKey of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
The InChIKey is INXZVBUAJNELES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-21(26)16-8-6-15(7-9-16)20(25)22-10-11-24-18(14-4-5-14)13-17(23-24)19-3-2-12-28-19/h2-3,6-9,12-14H,4-5,10-11H2,1H3,(H,22,25).
What are the key properties of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate?
methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 72718628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).