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

C25H17N3O3 — CID 5083663

IUPAC3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/c1ccc(O)cc1
InChIInChI=1S/C25H17N3O3/c29-21-12-10-19(11-13-21)26-15-18-16-28(20-7-2-1-3-8-20)27-24(18)22-14-17-6-4-5-9-23(17)31-25(22)30/h1-16,29H/b26-15+
InChIKeyDFRLSEOJGKSACU-CVKSISIWSA-N
MW407.43 g/mol
LogP5.10
Rot. Bonds4

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

3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 5083663) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID5083663
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/c1ccc(O)cc1
InChIInChI=1S/C25H17N3O3/c29-21-12-10-19(11-13-21)26-15-18-16-28(20-7-2-1-3-8-20)27-24(18)22-14-17-6-4-5-9-23(17)31-25(22)30/h1-16,29H/b26-15+
InChIKeyDFRLSEOJGKSACU-CVKSISIWSA-N
XLogP5.10
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
CID 2360662
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23829242
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 23931111
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3586779

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one (CID 5083663) is 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/c1ccc(O)cc1.
What is the InChIKey of 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is DFRLSEOJGKSACU-CVKSISIWSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-21-12-10-19(11-13-21)26-15-18-16-28(20-7-2-1-3-8-20)27-24(18)22-14-17-6-4-5-9-23(17)31-25(22)30/h1-16,29H/b26-15+.
What are the key properties of 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 407.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 5083663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).