2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol

C18H15N3O — CID 135508020

IUPAC2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol
SMILESCn1cc(C#Cc2ccc(N)cc2)c(-c2ccccc2O)n1
InChIInChI=1S/C18H15N3O/c1-21-12-14(9-6-13-7-10-15(19)11-8-13)18(20-21)16-4-2-3-5-17(16)22/h2-5,7-8,10-12,22H,19H2,1H3
InChIKeyUOVXWQKOEKOSRN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.77
Rot. Bonds1

About 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol

2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol (PubChem CID 135508020) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol
PubChem CID135508020
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol
SMILESCn1cc(C#Cc2ccc(N)cc2)c(-c2ccccc2O)n1
InChIInChI=1S/C18H15N3O/c1-21-12-14(9-6-13-7-10-15(19)11-8-13)18(20-21)16-4-2-3-5-17(16)22/h2-5,7-8,10-12,22H,19H2,1H3
InChIKeyUOVXWQKOEKOSRN-UHFFFAOYSA-N
XLogP2.77
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol?
The IUPAC name of 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol (CID 135508020) is 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol is Cn1cc(C#Cc2ccc(N)cc2)c(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol?
The InChIKey is UOVXWQKOEKOSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-21-12-14(9-6-13-7-10-15(19)11-8-13)18(20-21)16-4-2-3-5-17(16)22/h2-5,7-8,10-12,22H,19H2,1H3.
What are the key properties of 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol?
2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol has a molecular weight of 289.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-aminophenyl)ethynyl]-1-methylpyrazol-3-yl]phenol is sourced from PubChem (CID 135508020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).