5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one

C37H30N2O4 — CID 101411518

IUPAC5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C37H30N2O4/c40-34(21-27-13-5-1-6-14-27)35-36(38-39(37(35)41)31-19-11-4-12-20-31)30-22-32(42-25-28-15-7-2-8-16-28)24-33(23-30)43-26-29-17-9-3-10-18-29/h1-20,22-24,35H,21,25-26H2
InChIKeyHUTXNWPMEBINRQ-UHFFFAOYSA-N
MW566.66 g/mol
LogP7.02
Rot. Bonds11

About 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one

5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one (PubChem CID 101411518) has the molecular formula C37H30N2O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
PubChem CID101411518
Molecular FormulaC37H30N2O4
Molecular Weight566.66 g/mol
Exact Mass566.22
IUPAC Name5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESO=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C37H30N2O4/c40-34(21-27-13-5-1-6-14-27)35-36(38-39(37(35)41)31-19-11-4-12-20-31)30-22-32(42-25-28-15-7-2-8-16-28)24-33(23-30)43-26-29-17-9-3-10-18-29/h1-20,22-24,35H,21,25-26H2
InChIKeyHUTXNWPMEBINRQ-UHFFFAOYSA-N
XLogP7.02
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The IUPAC name of 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one (CID 101411518) is 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one is O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N=C1c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
The InChIKey is HUTXNWPMEBINRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O4/c40-34(21-27-13-5-1-6-14-27)35-36(38-39(37(35)41)31-19-11-4-12-20-31)30-22-32(42-25-28-15-7-2-8-16-28)24-33(23-30)43-26-29-17-9-3-10-18-29/h1-20,22-24,35H,21,25-26H2.
What are the key properties of 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one?
5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one has a molecular weight of 566.66 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(phenylmethoxy)phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one is sourced from PubChem (CID 101411518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).