2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H21N3O3 — CID 99839142

IUPAC2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCn1cc(OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cn1
InChIInChI=1S/C18H21N3O3/c1-4-20-10-16(9-19-20)24-12-18(22)17-8-13(2)21(14(17)3)11-15-6-5-7-23-15/h5-10H,4,11-12H2,1-3H3
InChIKeyKDMGPIPTBATXKO-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.22
Rot. Bonds7

About 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 99839142) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID99839142
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCn1cc(OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cn1
InChIInChI=1S/C18H21N3O3/c1-4-20-10-16(9-19-20)24-12-18(22)17-8-13(2)21(14(17)3)11-15-6-5-7-23-15/h5-10H,4,11-12H2,1-3H3
InChIKeyKDMGPIPTBATXKO-UHFFFAOYSA-N
XLogP3.22
TPSA62.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 99839142) is 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCn1cc(OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is KDMGPIPTBATXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-20-10-16(9-19-20)24-12-18(22)17-8-13(2)21(14(17)3)11-15-6-5-7-23-15/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 327.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)oxy-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 99839142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).