[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C19H22N4O5 — CID 7852475

IUPAC[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O5/c1-4-13(2)22-17(11-12-20-22)21-19(25)14(3)28-18(24)10-7-15-5-8-16(9-6-15)23(26)27/h5-14H,4H2,1-3H3,(H,21,25)/b10-7+/t13-,14+/m1/s1
InChIKeyTYMAXEUFGOOFIY-OSTYMCCRSA-N
MW386.41 g/mol
LogP3.35
Rot. Bonds8

About [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852475) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852475
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O5/c1-4-13(2)22-17(11-12-20-22)21-19(25)14(3)28-18(24)10-7-15-5-8-16(9-6-15)23(26)27/h5-14H,4H2,1-3H3,(H,21,25)/b10-7+/t13-,14+/m1/s1
InChIKeyTYMAXEUFGOOFIY-OSTYMCCRSA-N
XLogP3.35
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.35
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

(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(4-nitrophenoxy)propanamide
CID 40674507
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871
N-(2-butan-2-ylpyrazol-3-yl)-2-methoxypropanamide
CID 87023937
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985657
1-O-ethyl 4-O-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-but-2-enedioate
CID 42902059
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852475) is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is TYMAXEUFGOOFIY-OSTYMCCRSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-4-13(2)22-17(11-12-20-22)21-19(25)14(3)28-18(24)10-7-15-5-8-16(9-6-15)23(26)27/h5-14H,4H2,1-3H3,(H,21,25)/b10-7+/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 386.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).