[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C25H20N4O6 — CID 4541830

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(=O)NC(N)=O
InChIInChI=1S/C25H20N4O6/c1-15(23(31)27-25(26)33)34-21(30)12-11-17-14-29(18-8-3-2-4-9-18)28-22(17)19-13-16-7-5-6-10-20(16)35-24(19)32/h2-15H,1H3,(H3,26,27,31,33)
InChIKeyZEOPIFSXAFSPSB-UHFFFAOYSA-N
MW472.46 g/mol
LogP2.79
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4541830) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4541830
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCC(OC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(=O)NC(N)=O
InChIInChI=1S/C25H20N4O6/c1-15(23(31)27-25(26)33)34-21(30)12-11-17-14-29(18-8-3-2-4-9-18)28-22(17)19-13-16-7-5-6-10-20(16)35-24(19)32/h2-15H,1H3,(H3,26,27,31,33)
InChIKeyZEOPIFSXAFSPSB-UHFFFAOYSA-N
XLogP2.79
TPSA146.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2107868
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3505863
ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
CID 4998362
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3297876
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4621427
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55417018
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4541830) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CC(OC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ZEOPIFSXAFSPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c1-15(23(31)27-25(26)33)34-21(30)12-11-17-14-29(18-8-3-2-4-9-18)28-22(17)19-13-16-7-5-6-10-20(16)35-24(19)32/h2-15H,1H3,(H3,26,27,31,33).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 472.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4541830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).