N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C28H21N3O3 — CID 1288654

IUPACN-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NCc1ccccc1
InChIInChI=1S/C28H21N3O3/c32-26(29-18-20-9-3-1-4-10-20)16-15-22-19-31(23-12-5-2-6-13-23)30-27(22)24-17-21-11-7-8-14-25(21)34-28(24)33/h1-17,19H,18H2,(H,29,32)
InChIKeyCUXFSVBJTAGBGK-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.98
Rot. Bonds6

About N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 1288654) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID1288654
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC NameN-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NCc1ccccc1
InChIInChI=1S/C28H21N3O3/c32-26(29-18-20-9-3-1-4-10-20)16-15-22-19-31(23-12-5-2-6-13-23)30-27(22)24-17-21-11-7-8-14-25(21)34-28(24)33/h1-17,19H,18H2,(H,29,32)
InChIKeyCUXFSVBJTAGBGK-UHFFFAOYSA-N
XLogP4.98
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 60553676
4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46535578
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
[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
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3505863
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
ethyl 2-[[2-[3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoyloxy]acetyl]amino]benzoate
CID 4998362
N,N-dimethyl-3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxamide
CID 2140151

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 1288654) is N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is CUXFSVBJTAGBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c32-26(29-18-20-9-3-1-4-10-20)16-15-22-19-31(23-12-5-2-6-13-23)30-27(22)24-17-21-11-7-8-14-25(21)34-28(24)33/h1-17,19H,18H2,(H,29,32).
What are the key properties of N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 447.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 1288654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).