3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H22BrN3O3 — CID 40852729

IUPAC3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1Br
InChIInChI=1S/C22H22BrN3O3/c1-4-25(5-2)20-10-9-15(12-19(20)23)11-18-14(3)24-26(21(18)27)17-8-6-7-16(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/b18-11-
InChIKeyJHVPNKMMBYQJGA-WQRHYEAKSA-N
MW456.34 g/mol
LogP4.80
Rot. Bonds6

About 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 40852729) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID40852729
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1Br
InChIInChI=1S/C22H22BrN3O3/c1-4-25(5-2)20-10-9-15(12-19(20)23)11-18-14(3)24-26(21(18)27)17-8-6-7-16(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/b18-11-
InChIKeyJHVPNKMMBYQJGA-WQRHYEAKSA-N
XLogP4.80
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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3-[(4Z)-3-methyl-4-[[4-(4-methylsulfanylpiperazin-1-yl)phenyl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 40852729) is 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1Br.
What is the InChIKey of 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is JHVPNKMMBYQJGA-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-4-25(5-2)20-10-9-15(12-19(20)23)11-18-14(3)24-26(21(18)27)17-8-6-7-16(13-17)22(28)29/h6-13H,4-5H2,1-3H3,(H,28,29)/b18-11-.
What are the key properties of 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 456.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[3-bromo-4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 40852729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).