4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C21H17ClN4O2 — CID 2253509

IUPAC4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O2/c1-13-18(20(27)25(23-13)16-6-4-3-5-7-16)12-19-14(2)24-26(21(19)28)17-10-8-15(22)9-11-17/h3-12,23-24H,2H2,1H3/b19-12+
InChIKeyCAMZVESXDZEDMB-XDHOZWIPSA-N
MW392.85 g/mol
LogP1.85
Rot. Bonds3

About 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 2253509) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID2253509
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H17ClN4O2/c1-13-18(20(27)25(23-13)16-6-4-3-5-7-16)12-19-14(2)24-26(21(19)28)17-10-8-15(22)9-11-17/h3-12,23-24H,2H2,1H3/b19-12+
InChIKeyCAMZVESXDZEDMB-XDHOZWIPSA-N
XLogP1.85
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2318055
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
(4Z)-2-(4-chlorophenyl)-4-[(4-hydroxy-2-methylanilino)methylidene]-5-methylidenepyrazolidin-3-one
CID 2253558
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
(2S)-2-[4-[(E)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2274533
(4Z)-4-[(2-hydroxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2253149
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
3-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]quinolin-2-one
CID 1231080

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 2253509) is 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is C=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is CAMZVESXDZEDMB-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-13-18(20(27)25(23-13)16-6-4-3-5-7-16)12-19-14(2)24-26(21(19)28)17-10-8-15(22)9-11-17/h3-12,23-24H,2H2,1H3/b19-12+.
What are the key properties of 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 392.85 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2253509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).