(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine

C24H27N3O4 — CID 6435397

IUPAC(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23N3.C4H4O4/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18;5-3(6)1-2-4(7)8/h3-8,10-13,16H,9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyASDTZBJQJPTXLA-WLHGVMLRSA-N
MW421.50 g/mol
LogP3.88
Rot. Bonds8

About (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine

(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine (PubChem CID 6435397) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
PubChem CID6435397
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H23N3.C4H4O4/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18;5-3(6)1-2-4(7)8/h3-8,10-13,16H,9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyASDTZBJQJPTXLA-WLHGVMLRSA-N
XLogP3.88
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine (CID 6435397) is (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is ASDTZBJQJPTXLA-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23N3.C4H4O4/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18;5-3(6)1-2-4(7)8/h3-8,10-13,16H,9,14-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine?
(E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 421.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6435397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).