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

C31H30F3N3O3 — CID 59088299

IUPAC4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1C1C(O)C(C=C2N(C)c3ccc4ccccc4c3C2(C)C)C1O
InChIInChI=1S/C31H30F3N3O3/c1-16-24(29(40)37(35-16)19-12-10-18(11-13-19)31(32,33)34)25-27(38)21(28(25)39)15-23-30(2,3)26-20-8-6-5-7-17(20)9-14-22(26)36(23)4/h5-15,21,25,27-28,35,38-39H,1-4H3
InChIKeyALSFEHMUONNTLJ-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.39
Rot. Bonds3

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

4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 59088299) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID59088299
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC Name4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1C1C(O)C(C=C2N(C)c3ccc4ccccc4c3C2(C)C)C1O
InChIInChI=1S/C31H30F3N3O3/c1-16-24(29(40)37(35-16)19-12-10-18(11-13-19)31(32,33)34)25-27(38)21(28(25)39)15-23-30(2,3)26-20-8-6-5-7-17(20)9-14-22(26)36(23)4/h5-15,21,25,27-28,35,38-39H,1-4H3
InChIKeyALSFEHMUONNTLJ-UHFFFAOYSA-N
XLogP5.39
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 59501905
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
CID 140604004
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647
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
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
CID 59088288
2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate
CID 59501924
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
CID 163282297
2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane
CID 157434504
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one
CID 54316656

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 59088299) is 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1C1C(O)C(C=C2N(C)c3ccc4ccccc4c3C2(C)C)C1O.
What is the InChIKey of 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is ALSFEHMUONNTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-16-24(29(40)37(35-16)19-12-10-18(11-13-19)31(32,33)34)25-27(38)21(28(25)39)15-23-30(2,3)26-20-8-6-5-7-17(20)9-14-22(26)36(23)4/h5-15,21,25,27-28,35,38-39H,1-4H3.
What are the key properties of 4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 549.59 g/mol, XLogP of 5.39, 3 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-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 59088299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).