(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide

C28H34N4O5 — CID 5284403

IUPAC(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide
SMILESCCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30N4O.C4H4O4/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20;5-3(6)1-2-4(7)8/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKKMOBFCMCCFTDX-WLHGVMLRSA-N
MW506.60 g/mol
LogP3.78
Rot. Bonds12

About (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide

(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide (PubChem CID 5284403) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide
PubChem CID5284403
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide
SMILESCCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30N4O.C4H4O4/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20;5-3(6)1-2-4(7)8/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKKMOBFCMCCFTDX-WLHGVMLRSA-N
XLogP3.78
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide (CID 5284403) is (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide is CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide?
The InChIKey is KKMOBFCMCCFTDX-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H30N4O.C4H4O4/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20;5-3(6)1-2-4(7)8/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide?
(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide has a molecular weight of 506.60 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)acetamide is sourced from PubChem (CID 5284403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).