5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole

C20H32N2O — CID 145353744

IUPAC5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole
SMILESC=C(/C=C\C(=C/C)OCCC(CCC)C(C)CC)c1ccn[nH]1
InChIInChI=1S/C20H32N2O/c1-6-9-18(16(4)7-2)13-15-23-19(8-3)11-10-17(5)20-12-14-21-22-20/h8,10-12,14,16,18H,5-7,9,13,15H2,1-4H3,(H,21,22)/b11-10-,19-8+
InChIKeyUFYQYWGKMSFBIT-PXNCOTNSSA-N
MW316.49 g/mol
LogP5.75
Rot. Bonds11

About 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole

5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole (PubChem CID 145353744) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole
PubChem CID145353744
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole
SMILESC=C(/C=C\C(=C/C)OCCC(CCC)C(C)CC)c1ccn[nH]1
InChIInChI=1S/C20H32N2O/c1-6-9-18(16(4)7-2)13-15-23-19(8-3)11-10-17(5)20-12-14-21-22-20/h8,10-12,14,16,18H,5-7,9,13,15H2,1-4H3,(H,21,22)/b11-10-,19-8+
InChIKeyUFYQYWGKMSFBIT-PXNCOTNSSA-N
XLogP5.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole?
The IUPAC name of 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole (CID 145353744) is 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole?
The canonical SMILES for 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole is C=C(/C=C\C(=C/C)OCCC(CCC)C(C)CC)c1ccn[nH]1.
What is the InChIKey of 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole?
The InChIKey is UFYQYWGKMSFBIT-PXNCOTNSSA-N. The full InChI is InChI=1S/C20H32N2O/c1-6-9-18(16(4)7-2)13-15-23-19(8-3)11-10-17(5)20-12-14-21-22-20/h8,10-12,14,16,18H,5-7,9,13,15H2,1-4H3,(H,21,22)/b11-10-,19-8+.
What are the key properties of 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole?
5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole has a molecular weight of 316.49 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5E)-5-(4-methyl-3-propylhexoxy)hepta-1,3,5-trien-2-yl]-1H-pyrazole is sourced from PubChem (CID 145353744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).