4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane

C15H23ClN2O2 — CID 145076075

IUPAC4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane
SMILESCC.Cc1cn[nH]c1/C=C(Cl)\C=C\C1(O)CCOCC1
InChIInChI=1S/C13H17ClN2O2.C2H6/c1-10-9-15-16-12(10)8-11(14)2-3-13(17)4-6-18-7-5-13;1-2/h2-3,8-9,17H,4-7H2,1H3,(H,15,16);1-2H3/b3-2+,11-8+;
InChIKeyHXFRXGRNFTYWSF-BGNHNGDKSA-N
MW298.81 g/mol
LogP3.42
Rot. Bonds3

About 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane

4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane (PubChem CID 145076075) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane.

Molecular Properties

Compound Name4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane
PubChem CID145076075
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane
SMILESCC.Cc1cn[nH]c1/C=C(Cl)\C=C\C1(O)CCOCC1
InChIInChI=1S/C13H17ClN2O2.C2H6/c1-10-9-15-16-12(10)8-11(14)2-3-13(17)4-6-18-7-5-13;1-2/h2-3,8-9,17H,4-7H2,1H3,(H,15,16);1-2H3/b3-2+,11-8+;
InChIKeyHXFRXGRNFTYWSF-BGNHNGDKSA-N
XLogP3.42
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane?
The IUPAC name of 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane (CID 145076075) is 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane.
What is the SMILES notation for 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane?
The canonical SMILES for 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane is CC.Cc1cn[nH]c1/C=C(Cl)\C=C\C1(O)CCOCC1.
What is the InChIKey of 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane?
The InChIKey is HXFRXGRNFTYWSF-BGNHNGDKSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C2H6/c1-10-9-15-16-12(10)8-11(14)2-3-13(17)4-6-18-7-5-13;1-2/h2-3,8-9,17H,4-7H2,1H3,(H,15,16);1-2H3/b3-2+,11-8+;.
What are the key properties of 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane?
4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane has a molecular weight of 298.81 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-3-chloro-4-(4-methyl-1H-pyrazol-5-yl)buta-1,3-dienyl]oxan-4-ol;ethane is sourced from PubChem (CID 145076075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).