4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole

C14H14N2O — CID 97034177

IUPAC4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole
SMILESC#CCn1cc(-c2ccc(OCC)cc2)cn1
InChIInChI=1S/C14H14N2O/c1-3-9-16-11-13(10-15-16)12-5-7-14(8-6-12)17-4-2/h1,5-8,10-11H,4,9H2,2H3
InChIKeyJHQDPIPURATSEC-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole

4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole (PubChem CID 97034177) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole
PubChem CID97034177
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole
SMILESC#CCn1cc(-c2ccc(OCC)cc2)cn1
InChIInChI=1S/C14H14N2O/c1-3-9-16-11-13(10-15-16)12-5-7-14(8-6-12)17-4-2/h1,5-8,10-11H,4,9H2,2H3
InChIKeyJHQDPIPURATSEC-UHFFFAOYSA-N
XLogP2.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
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-ethoxyphenyl)-1-prop-2-ynylpyrazole?
The IUPAC name of 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole (CID 97034177) is 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole is C#CCn1cc(-c2ccc(OCC)cc2)cn1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole?
The InChIKey is JHQDPIPURATSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-9-16-11-13(10-15-16)12-5-7-14(8-6-12)17-4-2/h1,5-8,10-11H,4,9H2,2H3.
What are the key properties of 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole?
4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole has a molecular weight of 226.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1-prop-2-ynylpyrazole is sourced from PubChem (CID 97034177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).