(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

C21H19N3O3 — CID 8979898

IUPAC(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O3/c22-19(25)15-27-20(26)12-11-18-14-24(13-16-7-3-1-4-8-16)23-21(18)17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H2,22,25)/b12-11+
InChIKeyJTHFILWUULFKLZ-VAWYXSNFSA-N
MW361.40 g/mol
LogP2.64
Rot. Bonds7

About (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8979898) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8979898
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O3/c22-19(25)15-27-20(26)12-11-18-14-24(13-16-7-3-1-4-8-16)23-21(18)17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H2,22,25)/b12-11+
InChIKeyJTHFILWUULFKLZ-VAWYXSNFSA-N
XLogP2.64
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979865
[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8675412
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979905
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8913846

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (CID 8979898) is (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is JTHFILWUULFKLZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-19(25)15-27-20(26)12-11-18-14-24(13-16-7-3-1-4-8-16)23-21(18)17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H2,22,25)/b12-11+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 361.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8979898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).