[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

C15H19N3O3S — CID 55563080

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N(C)Cc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-5-11-8-13(17-16-11)15(20)21-10-14(19)18(2)9-12-6-4-7-22-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,16,17)
InChIKeyCXNSXBOAOYXJTR-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.24
Rot. Bonds7

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55563080) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55563080
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC(=O)N(C)Cc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-5-11-8-13(17-16-11)15(20)21-10-14(19)18(2)9-12-6-4-7-22-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,16,17)
InChIKeyCXNSXBOAOYXJTR-UHFFFAOYSA-N
XLogP2.24
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55563080) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC(=O)N(C)Cc2cccs2)n[nH]1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is CXNSXBOAOYXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-5-11-8-13(17-16-11)15(20)21-10-14(19)18(2)9-12-6-4-7-22-12/h4,6-8H,3,5,9-10H2,1-2H3,(H,16,17).
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).