4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid

C23H21N5O3 — CID 143349095

IUPAC4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H21N5O3/c1-2-3-4-21-20(13-16-5-9-18(10-6-16)27-15-24-14-25-27)22(29)28(26-21)19-11-7-17(8-12-19)23(30)31/h5-15H,2-4H2,1H3,(H,30,31)/b20-13-
InChIKeyQABLRWDOJUQUNB-MOSHPQCFSA-N
MW415.45 g/mol
LogP3.94
Rot. Bonds7

About 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid

4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid (PubChem CID 143349095) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid
PubChem CID143349095
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid
SMILESCCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H21N5O3/c1-2-3-4-21-20(13-16-5-9-18(10-6-16)27-15-24-14-25-27)22(29)28(26-21)19-11-7-17(8-12-19)23(30)31/h5-15H,2-4H2,1H3,(H,30,31)/b20-13-
InChIKeyQABLRWDOJUQUNB-MOSHPQCFSA-N
XLogP3.94
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 135995747
4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 19616871
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
4-[5-oxo-4-[[4-[2-[4-[[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 72590189
4-[(4Z)-3-cyclopropyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 71119915
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
4-[(4Z)-3-benzyl-4-[(4-imidazol-1-ylphenyl)methylidene]-5-oxopyrazol-1-yl]benzaldehyde
CID 143348875
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid (CID 143349095) is 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid is CCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
The InChIKey is QABLRWDOJUQUNB-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-2-3-4-21-20(13-16-5-9-18(10-6-16)27-15-24-14-25-27)22(29)28(26-21)19-11-7-17(8-12-19)23(30)31/h5-15H,2-4H2,1H3,(H,30,31)/b20-13-.
What are the key properties of 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid?
4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 143349095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).