4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C21H20N4O2 — CID 147341477

IUPAC4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(O)/C1=C/C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H20N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18,21,27H,1-2H3/b19-13+
InChIKeyDDORAPZMUCZATC-CPNJWEJPSA-N
MW360.42 g/mol
LogP3.17
Rot. Bonds3

About 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 147341477) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID147341477
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(O)/C1=C/C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H20N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18,21,27H,1-2H3/b19-13+
InChIKeyDDORAPZMUCZATC-CPNJWEJPSA-N
XLogP3.17
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 92766530
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
CID 163326796
(5Z)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40782892
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
(5Z)-1-methyl-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40566398
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
CID 171151008
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98353760
N-[4-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 27869886

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 147341477) is 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(O)/C1=C/C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is DDORAPZMUCZATC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18,21,27H,1-2H3/b19-13+.
What are the key properties of 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 360.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 147341477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).