4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one

C22H23N3O2 — CID 123689199

IUPAC4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(C)n(Cc3ccccn3)c2=O)c(CC)c1
InChIInChI=1S/C22H23N3O2/c1-5-9-16-12-15(3)19(17(6-2)13-16)20-21(26)24(4)25(22(20)27)14-18-10-7-8-11-23-18/h7-8,10-13,26H,6,14H2,1-4H3
InChIKeyUZXNDZCBYSZTBI-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.24
Rot. Bonds4

About 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one

4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one (PubChem CID 123689199) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one
PubChem CID123689199
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one
SMILESCC#Cc1cc(C)c(-c2c(O)n(C)n(Cc3ccccn3)c2=O)c(CC)c1
InChIInChI=1S/C22H23N3O2/c1-5-9-16-12-15(3)19(17(6-2)13-16)20-21(26)24(4)25(22(20)27)14-18-10-7-8-11-23-18/h7-8,10-13,26H,6,14H2,1-4H3
InChIKeyUZXNDZCBYSZTBI-UHFFFAOYSA-N
XLogP3.24
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-7-methyl-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one
CID 71032349
6,7-dimethyl-1-(pyridin-2-ylmethyl)indole-2,3-dione
CID 61356749
3-(aminomethyl)-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
CID 107073142
6-(3,5-dimethylbenzoyl)-5-ethyl-3-(pyridin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 70202944
5-amino-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carbonitrile
CID 82043796
4-phenyl-1,2-bis(pyridin-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
CID 1089007
2-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 12988154
5-methyl-2-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid
CID 83534624
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
8-hydroxy-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 59242565
2-ethylpyridine;sulfane
CID 67363352
ethane;2-ethylpyridine
CID 91102000

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one?
The IUPAC name of 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one (CID 123689199) is 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one.
What is the SMILES notation for 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one?
The canonical SMILES for 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one is CC#Cc1cc(C)c(-c2c(O)n(C)n(Cc3ccccn3)c2=O)c(CC)c1.
What is the InChIKey of 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one?
The InChIKey is UZXNDZCBYSZTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-5-9-16-12-15(3)19(17(6-2)13-16)20-21(26)24(4)25(22(20)27)14-18-10-7-8-11-23-18/h7-8,10-13,26H,6,14H2,1-4H3.
What are the key properties of 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one?
4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one has a molecular weight of 361.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methyl-4-prop-1-ynylphenyl)-5-hydroxy-1-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 123689199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).