N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide

C13H19N3O2 — CID 90615084

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C13H19N3O2/c1-2-3-4-13(17)14-6-7-16-12-5-8-18-10-11(12)9-15-16/h2,9H,1,3-8,10H2,(H,14,17)
InChIKeyQKDVSXJRSKYXBC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.04
Rot. Bonds6

About N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide (PubChem CID 90615084) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide
PubChem CID90615084
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C13H19N3O2/c1-2-3-4-13(17)14-6-7-16-12-5-8-18-10-11(12)9-15-16/h2,9H,1,3-8,10H2,(H,14,17)
InChIKeyQKDVSXJRSKYXBC-UHFFFAOYSA-N
XLogP1.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide (CID 90615084) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide is C=CCCC(=O)NCCn1ncc2c1CCOC2.
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide?
The InChIKey is QKDVSXJRSKYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-3-4-13(17)14-6-7-16-12-5-8-18-10-11(12)9-15-16/h2,9H,1,3-8,10H2,(H,14,17).
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide has a molecular weight of 249.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide is sourced from PubChem (CID 90615084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).