3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one

C33H22N4O2 — CID 126842738

IUPAC3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C33H22N4O2/c38-33-26(20-24-16-10-11-19-28(24)39-33)31-27(21-37(36-31)25-17-8-3-9-18-25)32-34-29(22-12-4-1-5-13-22)30(35-32)23-14-6-2-7-15-23/h1-21H,(H,34,35)
InChIKeyRNQIWEBBFDFYHE-UHFFFAOYSA-N
MW506.57 g/mol
LogP7.37
Rot. Bonds5

About 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 126842738) has the molecular formula C33H22N4O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID126842738
Molecular FormulaC33H22N4O2
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Name3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C33H22N4O2/c38-33-26(20-24-16-10-11-19-28(24)39-33)31-27(21-37(36-31)25-17-8-3-9-18-25)32-34-29(22-12-4-1-5-13-22)30(35-32)23-14-6-2-7-15-23/h1-21H,(H,34,35)
InChIKeyRNQIWEBBFDFYHE-UHFFFAOYSA-N
XLogP7.37
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one (CID 126842738) is 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is RNQIWEBBFDFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O2/c38-33-26(20-24-16-10-11-19-28(24)39-33)31-27(21-37(36-31)25-17-8-3-9-18-25)32-34-29(22-12-4-1-5-13-22)30(35-32)23-14-6-2-7-15-23/h1-21H,(H,34,35).
What are the key properties of 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 506.57 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-diphenyl-1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 126842738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).