4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione

C17H24N2OS — CID 143412326

IUPAC4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione
SMILESC=C/C(=C\C=C(\O)Cc1[nH][nH]c(=S)c1/C(C)=C/C)C(C)C
InChIInChI=1S/C17H24N2OS/c1-6-12(5)16-15(18-19-17(16)21)10-14(20)9-8-13(7-2)11(3)4/h6-9,11,20H,2,10H2,1,3-5H3,(H2,18,19,21)/b12-6+,13-8+,14-9+
InChIKeyXEUYOJONFXMZFK-CINWQUDRSA-N
MW304.46 g/mol
LogP5.25
Rot. Bonds6

About 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione

4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione (PubChem CID 143412326) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione
PubChem CID143412326
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione
SMILESC=C/C(=C\C=C(\O)Cc1[nH][nH]c(=S)c1/C(C)=C/C)C(C)C
InChIInChI=1S/C17H24N2OS/c1-6-12(5)16-15(18-19-17(16)21)10-14(20)9-8-13(7-2)11(3)4/h6-9,11,20H,2,10H2,1,3-5H3,(H2,18,19,21)/b12-6+,13-8+,14-9+
InChIKeyXEUYOJONFXMZFK-CINWQUDRSA-N
XLogP5.25
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione?
The IUPAC name of 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione (CID 143412326) is 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione is C=C/C(=C\C=C(\O)Cc1[nH][nH]c(=S)c1/C(C)=C/C)C(C)C.
What is the InChIKey of 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione?
The InChIKey is XEUYOJONFXMZFK-CINWQUDRSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-6-12(5)16-15(18-19-17(16)21)10-14(20)9-8-13(7-2)11(3)4/h6-9,11,20H,2,10H2,1,3-5H3,(H2,18,19,21)/b12-6+,13-8+,14-9+.
What are the key properties of 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione?
4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione has a molecular weight of 304.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-en-2-yl]-5-[(2E,4Z)-2-hydroxy-5-propan-2-ylhepta-2,4,6-trienyl]-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 143412326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).