4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C23H23N3O3 — CID 76574437

IUPAC4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCN1CCc2cc(C=C3C(=O)N(c4ccccc4)N=C3C(=O)O)ccc21
InChIInChI=1S/C23H23N3O3/c1-2-3-12-25-13-11-17-14-16(9-10-20(17)25)15-19-21(23(28)29)24-26(22(19)27)18-7-5-4-6-8-18/h4-10,14-15H,2-3,11-13H2,1H3,(H,28,29)
InChIKeyWYVFJYGVKZELKH-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.72
Rot. Bonds6

About 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 76574437) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID76574437
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCN1CCc2cc(C=C3C(=O)N(c4ccccc4)N=C3C(=O)O)ccc21
InChIInChI=1S/C23H23N3O3/c1-2-3-12-25-13-11-17-14-16(9-10-20(17)25)15-19-21(23(28)29)24-26(22(19)27)18-7-5-4-6-8-18/h4-10,14-15H,2-3,11-13H2,1H3,(H,28,29)
InChIKeyWYVFJYGVKZELKH-UHFFFAOYSA-N
XLogP3.72
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.72
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

5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3715102
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3692458
2-[(5Z)-5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 22269767
4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574296
5-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5142643
(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
CID 158942785
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4639445
2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59464788
5-[[1-(3-chloropropyl)-2,3-dihydroindol-5-yl]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3805219
(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
CID 89293384
1-butyl-2,3-dihydroindole
CID 4167209

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 76574437) is 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is CCCCN1CCc2cc(C=C3C(=O)N(c4ccccc4)N=C3C(=O)O)ccc21.
What is the InChIKey of 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is WYVFJYGVKZELKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-3-12-25-13-11-17-14-16(9-10-20(17)25)15-19-21(23(28)29)24-26(22(19)27)18-7-5-4-6-8-18/h4-10,14-15H,2-3,11-13H2,1H3,(H,28,29).
What are the key properties of 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 76574437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).