2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one

C23H26ClN3O2 — CID 67401025

IUPAC2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one
SMILESCOc1nc(/C(=C/Cn2[nH]cc(C)c2=O)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-15-14-25-27(22(15)28)13-12-18(20-11-10-19(24)21(26-20)29-5)16-6-8-17(9-7-16)23(2,3)4/h6-12,14,25H,13H2,1-5H3/b18-12+
InChIKeyYBQZIYBKZYBJJS-LDADJPATSA-N
MW411.93 g/mol
LogP4.97
Rot. Bonds5

About 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one

2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one (PubChem CID 67401025) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one
PubChem CID67401025
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one
SMILESCOc1nc(/C(=C/Cn2[nH]cc(C)c2=O)c2ccc(C(C)(C)C)cc2)ccc1Cl
InChIInChI=1S/C23H26ClN3O2/c1-15-14-25-27(22(15)28)13-12-18(20-11-10-19(24)21(26-20)29-5)16-6-8-17(9-7-16)23(2,3)4/h6-12,14,25H,13H2,1-5H3/b18-12+
InChIKeyYBQZIYBKZYBJJS-LDADJPATSA-N
XLogP4.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
CID 58452814
(5R)-5-[(Z)-2-(4-tert-butylphenyl)-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67399197
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67398498
(5-chloro-6-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanone
CID 67398819
(5R)-5-[2-(4-tert-butylphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67396302
(5-chloro-6-methoxy-2-pyridinyl)-(4-methoxyphenyl)methanone
CID 58452562
tert-butyl (2R)-2-[2-(4-tert-butylphenyl)-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]-5-oxopyrrolidine-1-carboxylate
CID 123656564
[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-(5-chloro-6-methoxy-2-pyridinyl)methanone
CID 67398382
6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one
CID 58452252
3-chloro-6-[(E)-2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxypyridine
CID 67401232
(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 67400683
1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
CID 67398853

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one (CID 67401025) is 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one is COc1nc(/C(=C/Cn2[nH]cc(C)c2=O)c2ccc(C(C)(C)C)cc2)ccc1Cl.
What is the InChIKey of 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one?
The InChIKey is YBQZIYBKZYBJJS-LDADJPATSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-15-14-25-27(22(15)28)13-12-18(20-11-10-19(24)21(26-20)29-5)16-6-8-17(9-7-16)23(2,3)4/h6-12,14,25H,13H2,1-5H3/b18-12+.
What are the key properties of 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one?
2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one has a molecular weight of 411.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 67401025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).