N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide

C33H28FN3O3 — CID 142548378

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
SMILESC=C(C)c1cccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(C)c(C(=O)NCc5ccc(F)cc5)c4)o3)C2=O)c1
InChIInChI=1S/C33H28FN3O3/c1-20(2)24-6-5-7-27(16-24)37-33(39)30(22(4)36-37)18-28-14-15-31(40-28)25-11-8-21(3)29(17-25)32(38)35-19-23-9-12-26(34)13-10-23/h5-18H,1,19H2,2-4H3,(H,35,38)/b30-18-
InChIKeyRHVKOAQOLMXKSW-YKQZZPSBSA-N
MW533.60 g/mol
LogP7.16
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide

N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide (PubChem CID 142548378) has the molecular formula C33H28FN3O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
PubChem CID142548378
Molecular FormulaC33H28FN3O3
Molecular Weight533.60 g/mol
Exact Mass533.21
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
SMILESC=C(C)c1cccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(C)c(C(=O)NCc5ccc(F)cc5)c4)o3)C2=O)c1
InChIInChI=1S/C33H28FN3O3/c1-20(2)24-6-5-7-27(16-24)37-33(39)30(22(4)36-37)18-28-14-15-31(40-28)25-11-8-21(3)29(17-25)32(38)35-19-23-9-12-26(34)13-10-23/h5-18H,1,19H2,2-4H3,(H,35,38)/b30-18-
InChIKeyRHVKOAQOLMXKSW-YKQZZPSBSA-N
XLogP7.16
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.16
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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Related Compounds

4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
CID 165087693
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide
CID 158322364
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
N-(cyclopropylmethyl)-2-hydroxy-5-[5-[(Z)-[1-(3-hydroxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide
CID 142548379
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 138498352
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide (CID 142548378) is N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide is C=C(C)c1cccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(C)c(C(=O)NCc5ccc(F)cc5)c4)o3)C2=O)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide?
The InChIKey is RHVKOAQOLMXKSW-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H28FN3O3/c1-20(2)24-6-5-7-27(16-24)37-33(39)30(22(4)36-37)18-28-14-15-31(40-28)25-11-8-21(3)29(17-25)32(38)35-19-23-9-12-26(34)13-10-23/h5-18H,1,19H2,2-4H3,(H,35,38)/b30-18-.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide?
N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide has a molecular weight of 533.60 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 142548378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).