2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine

C14H15N3 — CID 177116528

IUPAC2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine
SMILESCC(C)c1cnn(-c2cccc(C#CN)c2)c1
InChIInChI=1S/C14H15N3/c1-11(2)13-9-16-17(10-13)14-5-3-4-12(8-14)6-7-15/h3-5,8-11H,15H2,1-2H3
InChIKeyMEPFRTGEAAWLIC-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.26
Rot. Bonds2

About 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine

2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine (PubChem CID 177116528) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine
PubChem CID177116528
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine
SMILESCC(C)c1cnn(-c2cccc(C#CN)c2)c1
InChIInChI=1S/C14H15N3/c1-11(2)13-9-16-17(10-13)14-5-3-4-12(8-14)6-7-15/h3-5,8-11H,15H2,1-2H3
InChIKeyMEPFRTGEAAWLIC-UHFFFAOYSA-N
XLogP2.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine?
The IUPAC name of 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine (CID 177116528) is 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine.
What is the SMILES notation for 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine?
The canonical SMILES for 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine is CC(C)c1cnn(-c2cccc(C#CN)c2)c1.
What is the InChIKey of 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine?
The InChIKey is MEPFRTGEAAWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-11(2)13-9-16-17(10-13)14-5-3-4-12(8-14)6-7-15/h3-5,8-11H,15H2,1-2H3.
What are the key properties of 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine?
2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine has a molecular weight of 225.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylpyrazol-1-yl)phenyl]ethynamine is sourced from PubChem (CID 177116528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).