(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C25H24N4O3 — CID 2475487

IUPAC(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCN(C)CCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C25H24N4O3/c1-28(2)15-14-26-23(30)13-12-19-17-29(20-9-4-3-5-10-20)27-24(19)21-16-18-8-6-7-11-22(18)32-25(21)31/h3-13,16-17H,14-15H2,1-2H3,(H,26,30)/b13-12+
InChIKeyTXMRXMDBHDZHHL-OUKQBFOZSA-N
MW428.49 g/mol
LogP3.34
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2475487) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2475487
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCN(C)CCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C25H24N4O3/c1-28(2)15-14-26-23(30)13-12-19-17-29(20-9-4-3-5-10-20)27-24(19)21-16-18-8-6-7-11-22(18)32-25(21)31/h3-13,16-17H,14-15H2,1-2H3,(H,26,30)/b13-12+
InChIKeyTXMRXMDBHDZHHL-OUKQBFOZSA-N
XLogP3.34
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2475487) is (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is CN(C)CCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is TXMRXMDBHDZHHL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-28(2)15-14-26-23(30)13-12-19-17-29(20-9-4-3-5-10-20)27-24(19)21-16-18-8-6-7-11-22(18)32-25(21)31/h3-13,16-17H,14-15H2,1-2H3,(H,26,30)/b13-12+.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 428.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2475487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).