(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H21ClN2O2 — CID 7314860

IUPAC(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-4-14(2)26-20-11-10-16(13-19(20)22)12-18-15(3)23-24(21(18)25)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3/b18-12-/t14-/m1/s1
InChIKeyPCUUHVWSJXEBCR-IIMQCXAKSA-N
MW368.86 g/mol
LogP5.32
Rot. Bonds5

About (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 7314860) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID7314860
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC[C@@H](C)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-4-14(2)26-20-11-10-16(13-19(20)22)12-18-15(3)23-24(21(18)25)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3/b18-12-/t14-/m1/s1
InChIKeyPCUUHVWSJXEBCR-IIMQCXAKSA-N
XLogP5.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-bromo-4-[(2S)-2-methylbutoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 27526337
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126017347
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3515294
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209660
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 7314860) is (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC[C@@H](C)Oc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1Cl.
What is the InChIKey of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PCUUHVWSJXEBCR-IIMQCXAKSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-4-14(2)26-20-11-10-16(13-19(20)22)12-18-15(3)23-24(21(18)25)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3/b18-12-/t14-/m1/s1.
What are the key properties of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 368.86 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 7314860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).