1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol

C26H23F3N4O — CID 145289723

IUPAC1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol
SMILESC=C(O)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1C(F)(F)F
InChIInChI=1S/C26H23F3N4O/c1-16(34)22-15-31-33(24(22)26(27,28)29)21-9-5-7-18(13-21)17-6-4-8-20(12-17)32-23-19(14-30-32)10-11-25(23,2)3/h4-9,12-15,34H,1,10-11H2,2-3H3
InChIKeyDULCNIAQVLSUSO-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.50
Rot. Bonds4

About 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol

1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol (PubChem CID 145289723) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol.

Molecular Properties

Compound Name1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol
PubChem CID145289723
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol
SMILESC=C(O)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1C(F)(F)F
InChIInChI=1S/C26H23F3N4O/c1-16(34)22-15-31-33(24(22)26(27,28)29)21-9-5-7-18(13-21)17-6-4-8-20(12-17)32-23-19(14-30-32)10-11-25(23,2)3/h4-9,12-15,34H,1,10-11H2,2-3H3
InChIKeyDULCNIAQVLSUSO-UHFFFAOYSA-N
XLogP6.50
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 126754129
ethyl 5-cyclopropyl-1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]pyrazole-4-carboxylate
CID 126754558
1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole
CID 129025066
1-[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523981
1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135343915
1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626286
1-[3-[(1-ethylcyclobutanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227123
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
1-[3-(cyclopentanecarbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227143
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78828140
(1R,4S)-1,7,7-trimethyl-3-[2-oxo-2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 91052581
cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676889

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol?
The IUPAC name of 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol (CID 145289723) is 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol.
What is the SMILES notation for 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol?
The canonical SMILES for 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol is C=C(O)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)c2)c1C(F)(F)F.
What is the InChIKey of 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol?
The InChIKey is DULCNIAQVLSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-16(34)22-15-31-33(24(22)26(27,28)29)21-9-5-7-18(13-21)17-6-4-8-20(12-17)32-23-19(14-30-32)10-11-25(23,2)3/h4-9,12-15,34H,1,10-11H2,2-3H3.
What are the key properties of 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol?
1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol has a molecular weight of 464.49 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenol is sourced from PubChem (CID 145289723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).