[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate

C15H19N3O3S — CID 55531506

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OC(C)C(=O)NCc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-5-11-8-13(18-17-11)15(20)21-10(2)14(19)16-9-12-6-4-7-22-12/h4,6-8,10H,3,5,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHICVWEUGFUQHEV-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.29
Rot. Bonds7

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55531506) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55531506
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OC(C)C(=O)NCc2cccs2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-5-11-8-13(18-17-11)15(20)21-10(2)14(19)16-9-12-6-4-7-22-12/h4,6-8,10H,3,5,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHICVWEUGFUQHEV-UHFFFAOYSA-N
XLogP2.29
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55531506) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OC(C)C(=O)NCc2cccs2)n[nH]1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is HICVWEUGFUQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-5-11-8-13(18-17-11)15(20)21-10(2)14(19)16-9-12-6-4-7-22-12/h4,6-8,10H,3,5,9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55531506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).