4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C31H28F3N3O3 — CID 59501905

IUPAC4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN1C(=CC2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H28F3N3O3/c1-30(18-11-5-3-6-12-18)21-15-9-10-16-22(21)36(2)23(30)17-20-26(38)24(27(20)39)25-28(31(32,33)34)35-37(29(25)40)19-13-7-4-8-14-19/h3-17,20,24,26-27,35,38-39H,1-2H3
InChIKeyGBKIJNNUZOKABD-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.96
Rot. Bonds4

About 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 59501905) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID59501905
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN1C(=CC2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H28F3N3O3/c1-30(18-11-5-3-6-12-18)21-15-9-10-16-22(21)36(2)23(30)17-20-26(38)24(27(20)39)25-28(31(32,33)34)35-37(29(25)40)19-13-7-4-8-14-19/h3-17,20,24,26-27,35,38-39H,1-2H3
InChIKeyGBKIJNNUZOKABD-UHFFFAOYSA-N
XLogP4.96
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 59501905) is 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CN1C(=CC2C(O)C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2O)C(C)(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GBKIJNNUZOKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-30(18-11-5-3-6-12-18)21-15-9-10-16-22(21)36(2)23(30)17-20-26(38)24(27(20)39)25-28(31(32,33)34)35-37(29(25)40)19-13-7-4-8-14-19/h3-17,20,24,26-27,35,38-39H,1-2H3.
What are the key properties of 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 547.58 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 59501905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).