2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone

C14H21N3O3 — CID 155881137

IUPAC2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C14H21N3O3/c1-2-19-9-13(18)17-5-3-10(7-17)14-11-8-20-6-4-12(11)15-16-14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyMGDNYTNNRKDCQN-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.83
Rot. Bonds4

About 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone

2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 155881137) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID155881137
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(c2n[nH]c3c2COCC3)C1
InChIInChI=1S/C14H21N3O3/c1-2-19-9-13(18)17-5-3-10(7-17)14-11-8-20-6-4-12(11)15-16-14/h10H,2-9H2,1H3,(H,15,16)
InChIKeyMGDNYTNNRKDCQN-UHFFFAOYSA-N
XLogP0.83
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone (CID 155881137) is 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone is CCOCC(=O)N1CCC(c2n[nH]c3c2COCC3)C1.
What is the InChIKey of 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MGDNYTNNRKDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-19-9-13(18)17-5-3-10(7-17)14-11-8-20-6-4-12(11)15-16-14/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone?
2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).