2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C22H23N3O2 — CID 162645544

IUPAC2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(Cn3ccc(N)n3)c2O)c1
InChIInChI=1S/C22H23N3O2/c1-3-5-15-7-8-20(26)18(12-15)19-13-16(6-4-2)11-17(22(19)27)14-25-10-9-21(23)24-25/h3-4,7-13,26-27H,1-2,5-6,14H2,(H2,23,24)
InChIKeyPAJSMTREMTVXJX-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.05
Rot. Bonds7

About 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 162645544) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID162645544
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(Cn3ccc(N)n3)c2O)c1
InChIInChI=1S/C22H23N3O2/c1-3-5-15-7-8-20(26)18(12-15)19-13-16(6-4-2)11-17(22(19)27)14-25-10-9-21(23)24-25/h3-4,7-13,26-27H,1-2,5-6,14H2,(H2,23,24)
InChIKeyPAJSMTREMTVXJX-UHFFFAOYSA-N
XLogP4.05
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 162645544) is 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)cc(Cn3ccc(N)n3)c2O)c1.
What is the InChIKey of 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is PAJSMTREMTVXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-5-15-7-8-20(26)18(12-15)19-13-16(6-4-2)11-17(22(19)27)14-25-10-9-21(23)24-25/h3-4,7-13,26-27H,1-2,5-6,14H2,(H2,23,24).
What are the key properties of 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 361.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopyrazol-1-yl)methyl]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 162645544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).