propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

C24H24N4O5 — CID 55440192

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O5/c1-17(2)33-24(30)14-21(20-10-6-7-11-22(20)28(31)32)26-23(29)13-12-18-15-25-27(16-18)19-8-4-3-5-9-19/h3-13,15-17,21H,14H2,1-2H3,(H,26,29)/b13-12+
InChIKeyMKJMYCOUKNSHHS-OUKQBFOZSA-N
MW448.48 g/mol
LogP3.99
Rot. Bonds9

About propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 55440192) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID55440192
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O5/c1-17(2)33-24(30)14-21(20-10-6-7-11-22(20)28(31)32)26-23(29)13-12-18-15-25-27(16-18)19-8-4-3-5-9-19/h3-13,15-17,21H,14H2,1-2H3,(H,26,29)/b13-12+
InChIKeyMKJMYCOUKNSHHS-OUKQBFOZSA-N
XLogP3.99
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440276
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
CID 46547110
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9092068
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-(2-chlorophenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 18287238

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (CID 55440192) is propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is MKJMYCOUKNSHHS-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-17(2)33-24(30)14-21(20-10-6-7-11-22(20)28(31)32)26-23(29)13-12-18-15-25-27(16-18)19-8-4-3-5-9-19/h3-13,15-17,21H,14H2,1-2H3,(H,26,29)/b13-12+.
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 448.48 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55440192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).