diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate

C24H24N2O5 — CID 2360920

IUPACdiethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C24H24N2O5/c1-4-30-23(27)21(24(28)31-5-2)15-18-16-26(19-9-7-6-8-10-19)25-22(18)17-11-13-20(29-3)14-12-17/h6-16H,4-5H2,1-3H3
InChIKeyLABPECNSZBRQDI-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.06
Rot. Bonds8

About diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate

diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate (PubChem CID 2360920) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
PubChem CID2360920
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namediethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C24H24N2O5/c1-4-30-23(27)21(24(28)31-5-2)15-18-16-26(19-9-7-6-8-10-19)25-22(18)17-11-13-20(29-3)14-12-17/h6-16H,4-5H2,1-3H3
InChIKeyLABPECNSZBRQDI-UHFFFAOYSA-N
XLogP4.06
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
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 (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2377231
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2309823
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide
CID 16743118
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
CID 44614839
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate (CID 2360920) is diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate?
The InChIKey is LABPECNSZBRQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-30-23(27)21(24(28)31-5-2)15-18-16-26(19-9-7-6-8-10-19)25-22(18)17-11-13-20(29-3)14-12-17/h6-16H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate?
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate has a molecular weight of 420.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate is sourced from PubChem (CID 2360920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).