4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C18H12BrN2O3- — CID 7256414

IUPAC4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O3/c1-11-16(10-12-2-6-14(19)7-3-12)17(22)21(20-11)15-8-4-13(5-9-15)18(23)24/h2-10H,1H3,(H,23,24)/p-1/b16-10-
InChIKeyVUQMMYJQLFDHKR-YBEGLDIGSA-M
MW384.21 g/mol
LogP2.62
Rot. Bonds3

About 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7256414) has the molecular formula C18H12BrN2O3- and a molecular weight of 384.21 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7256414
Molecular FormulaC18H12BrN2O3-
Molecular Weight384.21 g/mol
Exact Mass383.00
IUPAC Name4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C18H13BrN2O3/c1-11-16(10-12-2-6-14(19)7-3-12)17(22)21(20-11)15-8-4-13(5-9-15)18(23)24/h2-10H,1H3,(H,23,24)/p-1/b16-10-
InChIKeyVUQMMYJQLFDHKR-YBEGLDIGSA-M
XLogP2.62
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7256414) is 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is VUQMMYJQLFDHKR-YBEGLDIGSA-M. The full InChI is InChI=1S/C18H13BrN2O3/c1-11-16(10-12-2-6-14(19)7-3-12)17(22)21(20-11)15-8-4-13(5-9-15)18(23)24/h2-10H,1H3,(H,23,24)/p-1/b16-10-.
What are the key properties of 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 384.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7256414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).