3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one

C26H19N3O2 — CID 2319465

IUPAC3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Cc1ccccc1
InChIInChI=1S/C26H19N3O2/c30-26-23(15-20-11-7-8-14-24(20)31-26)25-21(17-27-16-19-9-3-1-4-10-19)18-29(28-25)22-12-5-2-6-13-22/h1-15,17-18H,16H2/b27-17+
InChIKeyQHMFHJZRVHGPOU-WPWMEQJKSA-N
MW405.46 g/mol
LogP5.26
Rot. Bonds5

About 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 2319465) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID2319465
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Cc1ccccc1
InChIInChI=1S/C26H19N3O2/c30-26-23(15-20-11-7-8-14-24(20)31-26)25-21(17-27-16-19-9-3-1-4-10-19)18-29(28-25)22-12-5-2-6-13-22/h1-15,17-18H,16H2/b27-17+
InChIKeyQHMFHJZRVHGPOU-WPWMEQJKSA-N
XLogP5.26
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3586779
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 2436493
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 23931111
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 55352870

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one (CID 2319465) is 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Cc1ccccc1.
What is the InChIKey of 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is QHMFHJZRVHGPOU-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H19N3O2/c30-26-23(15-20-11-7-8-14-24(20)31-26)25-21(17-27-16-19-9-3-1-4-10-19)18-29(28-25)22-12-5-2-6-13-22/h1-15,17-18H,16H2/b27-17+.
What are the key properties of 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 405.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 2319465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).