2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H21N3O3 — CID 51083377

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCn2nc(C)cc2C)c1C
InChIInChI=1S/C16H21N3O3/c1-9-8-10(2)19(18-9)6-7-22-16(21)15-11(3)14(13(5)20)12(4)17-15/h8,17H,6-7H2,1-5H3
InChIKeyOKFTXHYIPMNBOY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.50
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 51083377) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID51083377
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCCn2nc(C)cc2C)c1C
InChIInChI=1S/C16H21N3O3/c1-9-8-10(2)19(18-9)6-7-22-16(21)15-11(3)14(13(5)20)12(4)17-15/h8,17H,6-7H2,1-5H3
InChIKeyOKFTXHYIPMNBOY-UHFFFAOYSA-N
XLogP2.50
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 51083377) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCCn2nc(C)cc2C)c1C.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OKFTXHYIPMNBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9-8-10(2)19(18-9)6-7-22-16(21)15-11(3)14(13(5)20)12(4)17-15/h8,17H,6-7H2,1-5H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51083377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).