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

C29H36N4O5 — CID 14699592

IUPAC(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide
SMILESCCN(CC)CCCN(C)C(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N4O.C4H4O4/c1-4-28(5-2)18-12-17-27(3)24(30)20-29-25(22-15-10-7-11-16-22)23(19-26-29)21-13-8-6-9-14-21;5-3(6)1-2-4(7)8/h6-11,13-16,19H,4-5,12,17-18,20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySQRAIYXZCGGUDJ-WLHGVMLRSA-N
MW520.63 g/mol
LogP4.12
Rot. Bonds12

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

(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide (PubChem CID 14699592) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide
PubChem CID14699592
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide
SMILESCCN(CC)CCCN(C)C(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H32N4O.C4H4O4/c1-4-28(5-2)18-12-17-27(3)24(30)20-29-25(22-15-10-7-11-16-22)23(19-26-29)21-13-8-6-9-14-21;5-3(6)1-2-4(7)8/h6-11,13-16,19H,4-5,12,17-18,20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySQRAIYXZCGGUDJ-WLHGVMLRSA-N
XLogP4.12
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diphenylpyrazol-1-yl)-N,N-diethylpropan-1-amine
CID 13409580
N-[3-(diethylamino)propyl]-2-(4,5-dipyridin-2-ylpyrazol-1-yl)acetamide
CID 15158054
2-(4,5-diphenylpyrazol-1-yl)-N-[3-(ethylamino)propyl]acetamide
CID 14699563
9-(4,5-diphenylpyrazol-1-yl)nonanoic acid
CID 10452166
N,N-dimethyl-2-(4-phenyl-5-pyridin-4-ylpyrazol-1-yl)ethanamine;ethane
CID 91106289
(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
CID 6435397
methyl 3-(4,5-diphenylpyrazol-1-yl)propanoate
CID 14723696
N-butyl-N-methyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17000570
N-butyl-N-methyl-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7729459
4-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119173060
N-(3-aminopropyl)-2-(benzimidazol-1-yl)-N-methylacetamide
CID 43253838
N-benzyl-N-methyl-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052466

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide (CID 14699592) is (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide is CCN(CC)CCCN(C)C(=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)-N-methylacetamide?
The InChIKey is SQRAIYXZCGGUDJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H32N4O.C4H4O4/c1-4-28(5-2)18-12-17-27(3)24(30)20-29-25(22-15-10-7-11-16-22)23(19-26-29)21-13-8-6-9-14-21;5-3(6)1-2-4(7)8/h6-11,13-16,19H,4-5,12,17-18,20H2,1-3H3;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)-N-methylacetamide?
(E)-but-2-enedioic acid;N-[3-(diethylamino)propyl]-2-(4,5-diphenylpyrazol-1-yl)-N-methylacetamide has a molecular weight of 520.63 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 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)-N-methylacetamide is sourced from PubChem (CID 14699592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).