N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide

C39H40N4O5 — CID 45129244

IUPACN,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(OCC)cc2)C(=O)Nc2ccc(OCC)cc2)cc1C
InChIInChI=1S/C39H40N4O5/c1-5-23-48-36-22-13-28(24-27(36)4)37-29(26-43(42-37)32-11-9-8-10-12-32)25-35(38(44)40-30-14-18-33(19-15-30)46-6-2)39(45)41-31-16-20-34(21-17-31)47-7-3/h8-22,24-26H,5-7,23H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyGTHGAVWDBLBMPS-UHFFFAOYSA-N
MW644.77 g/mol
LogP8.09
Rot. Bonds14

About N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide

N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide (PubChem CID 45129244) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide
PubChem CID45129244
Molecular FormulaC39H40N4O5
Molecular Weight644.77 g/mol
Exact Mass644.30
IUPAC NameN,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(OCC)cc2)C(=O)Nc2ccc(OCC)cc2)cc1C
InChIInChI=1S/C39H40N4O5/c1-5-23-48-36-22-13-28(24-27(36)4)37-29(26-43(42-37)32-11-9-8-10-12-32)25-35(38(44)40-30-14-18-33(19-15-30)46-6-2)39(45)41-31-16-20-34(21-17-31)47-7-3/h8-22,24-26H,5-7,23H2,1-4H3,(H,40,44)(H,41,45)
InChIKeyGTHGAVWDBLBMPS-UHFFFAOYSA-N
XLogP8.09
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate
CID 4700511
(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 34310466
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
CID 44614839
(Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 18806041
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 6056244
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 22529258
(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112027
N-(2-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6028564
(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112872
3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 4699860
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide?
The IUPAC name of N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide (CID 45129244) is N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide?
The canonical SMILES for N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(OCC)cc2)C(=O)Nc2ccc(OCC)cc2)cc1C.
What is the InChIKey of N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide?
The InChIKey is GTHGAVWDBLBMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-5-23-48-36-22-13-28(24-27(36)4)37-29(26-43(42-37)32-11-9-8-10-12-32)25-35(38(44)40-30-14-18-33(19-15-30)46-6-2)39(45)41-31-16-20-34(21-17-31)47-7-3/h8-22,24-26H,5-7,23H2,1-4H3,(H,40,44)(H,41,45).
What are the key properties of N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide?
N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide has a molecular weight of 644.77 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide is sourced from PubChem (CID 45129244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).