4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C35H29N3O3 — CID 76574296

IUPAC4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C5C(=O)N(c6ccccc6)N=C5C(=O)O)ccc43)cc21
InChIInChI=1S/C35H29N3O3/c1-35(2)29-13-7-6-12-26(29)27-16-15-25(21-30(27)35)37-18-8-9-23-19-22(14-17-31(23)37)20-28-32(34(40)41)36-38(33(28)39)24-10-4-3-5-11-24/h3-7,10-17,19-21H,8-9,18H2,1-2H3,(H,40,41)
InChIKeyIWPRDKCJRLXIPI-UHFFFAOYSA-N
MW539.64 g/mol
LogP6.95
Rot. Bonds4

About 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 76574296) has the molecular formula C35H29N3O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID76574296
Molecular FormulaC35H29N3O3
Molecular Weight539.64 g/mol
Exact Mass539.22
IUPAC Name4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C5C(=O)N(c6ccccc6)N=C5C(=O)O)ccc43)cc21
InChIInChI=1S/C35H29N3O3/c1-35(2)29-13-7-6-12-26(29)27-16-15-25(21-30(27)35)37-18-8-9-23-19-22(14-17-31(23)37)20-28-32(34(40)41)36-38(33(28)39)24-10-4-3-5-11-24/h3-7,10-17,19-21H,8-9,18H2,1-2H3,(H,40,41)
InChIKeyIWPRDKCJRLXIPI-UHFFFAOYSA-N
XLogP6.95
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.95
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid
CID 76574408
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[cyclohexane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 91214986
(4Z)-5-(methylperoxyamino)-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-2-phenylpyrazol-3-one
CID 89293384
1-[4-[2-[8-[2-(3,4-dihydro-2H-quinolin-1-yl)ethenyl]-10,10,12,12-tetramethylindeno[2,1-b]fluoren-2-yl]ethenyl]phenyl]-3,4-dihydro-2H-quinoline
CID 90938460
10-[8-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl]-9,9-dimethylacridine
CID 90948787
4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76790818
5-[[4-(9,9-dimethylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4,6-dioxocyclopenta[b]thiophene-2-carboxylic acid
CID 135215227
1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071639
1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071530

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 76574296) is 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is CC1(C)c2ccccc2-c2ccc(N3CCCc4cc(C=C5C(=O)N(c6ccccc6)N=C5C(=O)O)ccc43)cc21.
What is the InChIKey of 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is IWPRDKCJRLXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O3/c1-35(2)29-13-7-6-12-26(29)27-16-15-25(21-30(27)35)37-18-8-9-23-19-22(14-17-31(23)37)20-28-32(34(40)41)36-38(33(28)39)24-10-4-3-5-11-24/h3-7,10-17,19-21H,8-9,18H2,1-2H3,(H,40,41).
What are the key properties of 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 539.64 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 76574296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).