[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C27H19ClN4O4 — CID 71953788

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1cccnc1Cl
InChIInChI=1S/C27H19ClN4O4/c28-27-21(10-6-14-29-27)30-24(33)17-35-25(34)13-12-19-16-32(20-8-2-1-3-9-20)31-26(19)23-15-18-7-4-5-11-22(18)36-23/h1-16H,17H2,(H,30,33)
InChIKeyFRNJIQUDJFSRNZ-UHFFFAOYSA-N
MW498.93 g/mol
LogP5.53
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 71953788) has the molecular formula C27H19ClN4O4 and a molecular weight of 498.93 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID71953788
Molecular FormulaC27H19ClN4O4
Molecular Weight498.93 g/mol
Exact Mass498.11
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1cccnc1Cl
InChIInChI=1S/C27H19ClN4O4/c28-27-21(10-6-14-29-27)30-24(33)17-35-25(34)13-12-19-16-32(20-8-2-1-3-9-20)31-26(19)23-15-18-7-4-5-11-22(18)36-23/h1-16H,17H2,(H,30,33)
InChIKeyFRNJIQUDJFSRNZ-UHFFFAOYSA-N
XLogP5.53
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41474326
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3297876
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2493389
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
CID 4998362
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2402048
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5028024
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 71953788) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is FRNJIQUDJFSRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O4/c28-27-21(10-6-14-29-27)30-24(33)17-35-25(34)13-12-19-16-32(20-8-2-1-3-9-20)31-26(19)23-15-18-7-4-5-11-22(18)36-23/h1-16H,17H2,(H,30,33).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 498.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 71953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).