4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C45H40F3N3O3 — CID 59501921

IUPAC4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=CC1C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C1O)N2Cc1ccccc1
InChIInChI=1S/C45H40F3N3O3/c1-29-22-23-36-35(24-29)44(26-30-14-6-2-7-15-30,27-31-16-8-3-9-17-31)37(50(36)28-32-18-10-4-11-19-32)25-34-40(52)38(41(34)53)39-42(45(46,47)48)49-51(43(39)54)33-20-12-5-13-21-33/h2-25,34,38,40-41,49,52-53H,26-28H2,1H3
InChIKeyPVDYDAMOYMEZRV-UHFFFAOYSA-N
MW727.83 g/mol
LogP8.26
Rot. Bonds9

About 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 59501921) has the molecular formula C45H40F3N3O3 and a molecular weight of 727.83 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID59501921
Molecular FormulaC45H40F3N3O3
Molecular Weight727.83 g/mol
Exact Mass727.30
IUPAC Name4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=CC1C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C1O)N2Cc1ccccc1
InChIInChI=1S/C45H40F3N3O3/c1-29-22-23-36-35(24-29)44(26-30-14-6-2-7-15-30,27-31-16-8-3-9-17-31)37(50(36)28-32-18-10-4-11-19-32)25-34-40(52)38(41(34)53)39-42(45(46,47)48)49-51(43(39)54)33-20-12-5-13-21-33/h2-25,34,38,40-41,49,52-53H,26-28H2,1H3
InChIKeyPVDYDAMOYMEZRV-UHFFFAOYSA-N
XLogP8.26
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 59501921) is 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)C(=CC1C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C1O)N2Cc1ccccc1.
What is the InChIKey of 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PVDYDAMOYMEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F3N3O3/c1-29-22-23-36-35(24-29)44(26-30-14-6-2-7-15-30,27-31-16-8-3-9-17-31)37(50(36)28-32-18-10-4-11-19-32)25-34-40(52)38(41(34)53)39-42(45(46,47)48)49-51(43(39)54)33-20-12-5-13-21-33/h2-25,34,38,40-41,49,52-53H,26-28H2,1H3.
What are the key properties of 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 727.83 g/mol, XLogP of 8.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 59501921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).