1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

C14H17N3O2 — CID 123894878

IUPAC1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESC=CC(=CC=CC)n1nc(C(N)=O)c2c1CCOC2
InChIInChI=1S/C14H17N3O2/c1-3-5-6-10(4-2)17-12-7-8-19-9-11(12)13(16-17)14(15)18/h3-6H,2,7-9H2,1H3,(H2,15,18)
InChIKeyPXBQTLGLFAUYRU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.66
Rot. Bonds4

About 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide

1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (PubChem CID 123894878) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
PubChem CID123894878
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
SMILESC=CC(=CC=CC)n1nc(C(N)=O)c2c1CCOC2
InChIInChI=1S/C14H17N3O2/c1-3-5-6-10(4-2)17-12-7-8-19-9-11(12)13(16-17)14(15)18/h3-6H,2,7-9H2,1H3,(H2,15,18)
InChIKeyPXBQTLGLFAUYRU-UHFFFAOYSA-N
XLogP1.66
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide (CID 123894878) is 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is C=CC(=CC=CC)n1nc(C(N)=O)c2c1CCOC2.
What is the InChIKey of 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
The InChIKey is PXBQTLGLFAUYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-5-6-10(4-2)17-12-7-8-19-9-11(12)13(16-17)14(15)18/h3-6H,2,7-9H2,1H3,(H2,15,18).
What are the key properties of 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide?
1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,3,5-trien-3-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 123894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).