4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol

C18H22N2O — CID 82698856

IUPAC4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccc(C#CCCO)cc2)n1
InChIInChI=1S/C18H22N2O/c1-3-17-13-18(4-2)20(19-17)14-16-10-8-15(9-11-16)7-5-6-12-21/h8-11,13,21H,3-4,6,12,14H2,1-2H3
InChIKeyKZVSOSMCTGMPRO-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.79
Rot. Bonds5

About 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol

4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 82698856) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID82698856
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccc(C#CCCO)cc2)n1
InChIInChI=1S/C18H22N2O/c1-3-17-13-18(4-2)20(19-17)14-16-10-8-15(9-11-16)7-5-6-12-21/h8-11,13,21H,3-4,6,12,14H2,1-2H3
InChIKeyKZVSOSMCTGMPRO-UHFFFAOYSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 82698856) is 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol is CCc1cc(CC)n(Cc2ccc(C#CCCO)cc2)n1.
What is the InChIKey of 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is KZVSOSMCTGMPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-17-13-18(4-2)20(19-17)14-16-10-8-15(9-11-16)7-5-6-12-21/h8-11,13,21H,3-4,6,12,14H2,1-2H3.
What are the key properties of 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 282.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82698856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).