3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one

C26H20N4O3 — CID 56520937

IUPAC3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESCCn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cn1
InChIInChI=1S/C26H20N4O3/c1-2-29-16-20(15-27-29)23(31)13-12-19-17-30(21-9-4-3-5-10-21)28-25(19)22-14-18-8-6-7-11-24(18)33-26(22)32/h3-17H,2H2,1H3/b13-12+
InChIKeyMWJVPDMHGKWAEU-OUKQBFOZSA-N
MW436.47 g/mol
LogP4.76
Rot. Bonds6

About 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 56520937) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID56520937
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESCCn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cn1
InChIInChI=1S/C26H20N4O3/c1-2-29-16-20(15-27-29)23(31)13-12-19-17-30(21-9-4-3-5-10-21)28-25(19)22-14-18-8-6-7-11-24(18)33-26(22)32/h3-17H,2H2,1H3/b13-12+
InChIKeyMWJVPDMHGKWAEU-OUKQBFOZSA-N
XLogP4.76
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[(E)-3-[3-(1,5-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]chromen-2-one
CID 53491316
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4541830
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2107868
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151
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
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4621427
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one (CID 56520937) is 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one is CCn1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cn1.
What is the InChIKey of 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is MWJVPDMHGKWAEU-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-2-29-16-20(15-27-29)23(31)13-12-19-17-30(21-9-4-3-5-10-21)28-25(19)22-14-18-8-6-7-11-24(18)33-26(22)32/h3-17H,2H2,1H3/b13-12+.
What are the key properties of 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 436.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 56520937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).