(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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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-(2-(4-Ethoxybenzamido)ethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 46884873
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
3-[4-(Morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
3-{3-(2-oxo-2H-chromen-3-yl)-4-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1H-pyrazol-1-yl}propanoic acid
CID 2178490
3-benzyl-2-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2874806

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).