N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

C23H27F3N4O5S — CID 162284407

IUPACN-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O5S/c1-7-29(8-2)13-9-10-14(15(11-13)28-36(34,35)23(24,25)26)17-19(31)18(20(17)32)16-12(3)27-30(21(16)33)22(4,5)6/h9-11,28,31H,7-8H2,1-6H3
InChIKeyADKHZZCQDQMYCK-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.96
Rot. Bonds6

About N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162284407) has the molecular formula C23H27F3N4O5S and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID162284407
Molecular FormulaC23H27F3N4O5S
Molecular Weight528.55 g/mol
Exact Mass528.17
IUPAC NameN-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O5S/c1-7-29(8-2)13-9-10-14(15(11-13)28-36(34,35)23(24,25)26)17-19(31)18(20(17)32)16-12(3)27-30(21(16)33)22(4,5)6/h9-11,28,31H,7-8H2,1-6H3
InChIKeyADKHZZCQDQMYCK-UHFFFAOYSA-N
XLogP3.96
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 157159004
4-[3-[2-(1,3-benzothiazol-2-ylamino)-4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
CID 158470134
N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 162284395
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
(4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
CID 154595566
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
CID 155648604
N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
CID 167335099
2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 162287767
[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-(trifluoromethylsulfonylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(trifluoromethylsulfonylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)phosphanium
CID 146490736
N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 162284411
N-[2-[(3E)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 154595564

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 162284407) is N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ADKHZZCQDQMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5S/c1-7-29(8-2)13-9-10-14(15(11-13)28-36(34,35)23(24,25)26)17-19(31)18(20(17)32)16-12(3)27-30(21(16)33)22(4,5)6/h9-11,28,31H,7-8H2,1-6H3.
What are the key properties of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 528.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162284407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).