3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine

C14H15N3O — CID 10776484

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine
SMILESCOc1ccc(C#Cc2nn(C)c(C)c2N)cc1
InChIInChI=1S/C14H15N3O/c1-10-14(15)13(16-17(10)2)9-6-11-4-7-12(18-3)8-5-11/h4-5,7-8H,15H2,1-3H3
InChIKeyPZWWCSQTZQGQNW-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine

3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine (PubChem CID 10776484) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine
PubChem CID10776484
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine
SMILESCOc1ccc(C#Cc2nn(C)c(C)c2N)cc1
InChIInChI=1S/C14H15N3O/c1-10-14(15)13(16-17(10)2)9-6-11-4-7-12(18-3)8-5-11/h4-5,7-8H,15H2,1-3H3
InChIKeyPZWWCSQTZQGQNW-UHFFFAOYSA-N
XLogP1.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole
CID 122368627
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
CID 102256695
4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
1-ethynyl-4-[2-(4-methoxyphenyl)ethynyl]-2-methylbenzene
CID 141349431
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
CID 59356855

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine (CID 10776484) is 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine is COc1ccc(C#Cc2nn(C)c(C)c2N)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine?
The InChIKey is PZWWCSQTZQGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-14(15)13(16-17(10)2)9-6-11-4-7-12(18-3)8-5-11/h4-5,7-8H,15H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine?
3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine is sourced from PubChem (CID 10776484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).