4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane

C25H31N3O4 — CID 143348921

IUPAC4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
SMILESCC.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C23H25N3O4.C2H6/c1-16-21(15-17-5-11-20(12-6-17)30-14-4-13-25(2)3)22(27)26(24-16)19-9-7-18(8-10-19)23(28)29;1-2/h5-12,15H,4,13-14H2,1-3H3,(H,28,29);1-2H3/b21-15-;
InChIKeyDWHBPHDISHWNCD-XGRJIHFXSA-N
MW437.54 g/mol
LogP4.55
Rot. Bonds8

About 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane

4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane (PubChem CID 143348921) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
PubChem CID143348921
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
SMILESCC.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C23H25N3O4.C2H6/c1-16-21(15-17-5-11-20(12-6-17)30-14-4-13-25(2)3)22(27)26(24-16)19-9-7-18(8-10-19)23(28)29;1-2/h5-12,15H,4,13-14H2,1-3H3,(H,28,29);1-2H3/b21-15-;
InChIKeyDWHBPHDISHWNCD-XGRJIHFXSA-N
XLogP4.55
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5135736
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane?
The IUPAC name of 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane (CID 143348921) is 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane.
What is the SMILES notation for 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane?
The canonical SMILES for 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane is CC.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane?
The InChIKey is DWHBPHDISHWNCD-XGRJIHFXSA-N. The full InChI is InChI=1S/C23H25N3O4.C2H6/c1-16-21(15-17-5-11-20(12-6-17)30-14-4-13-25(2)3)22(27)26(24-16)19-9-7-18(8-10-19)23(28)29;1-2/h5-12,15H,4,13-14H2,1-3H3,(H,28,29);1-2H3/b21-15-;.
What are the key properties of 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane?
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane has a molecular weight of 437.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane is sourced from PubChem (CID 143348921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).