5-ethynyl-4-phenyl-1H-pyrazol-3-amine

C11H9N3 — CID 138488812

IUPAC5-ethynyl-4-phenyl-1H-pyrazol-3-amine
SMILESC#Cc1[nH]nc(N)c1-c1ccccc1
InChIInChI=1S/C11H9N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h1,3-7H,(H3,12,13,14)
InChIKeyBBQXCMOSXGVGEG-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.64
Rot. Bonds1

About 5-ethynyl-4-phenyl-1H-pyrazol-3-amine

5-ethynyl-4-phenyl-1H-pyrazol-3-amine (PubChem CID 138488812) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-ethynyl-4-phenyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-ethynyl-4-phenyl-1H-pyrazol-3-amine
PubChem CID138488812
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name5-ethynyl-4-phenyl-1H-pyrazol-3-amine
SMILESC#Cc1[nH]nc(N)c1-c1ccccc1
InChIInChI=1S/C11H9N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h1,3-7H,(H3,12,13,14)
InChIKeyBBQXCMOSXGVGEG-UHFFFAOYSA-N
XLogP1.64
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The IUPAC name of 5-ethynyl-4-phenyl-1H-pyrazol-3-amine (CID 138488812) is 5-ethynyl-4-phenyl-1H-pyrazol-3-amine.
What is the SMILES notation for 5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The canonical SMILES for 5-ethynyl-4-phenyl-1H-pyrazol-3-amine is C#Cc1[nH]nc(N)c1-c1ccccc1.
What is the InChIKey of 5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
The InChIKey is BBQXCMOSXGVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h1,3-7H,(H3,12,13,14).
What are the key properties of 5-ethynyl-4-phenyl-1H-pyrazol-3-amine?
5-ethynyl-4-phenyl-1H-pyrazol-3-amine has a molecular weight of 183.21 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-phenyl-1H-pyrazol-3-amine is sourced from PubChem (CID 138488812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).