2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

C23H24F3N5O3S — CID 87322188

IUPAC2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)N/N=C(/C)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2O)s1
InChIInChI=1S/C23H24F3N5O3S/c1-5-31(6-2)22(34)17-12-11-16(35-17)21(33)28-27-13(3)18-20(32)19(30(4)29-18)14-7-9-15(10-8-14)23(24,25)26/h7-12,32H,5-6H2,1-4H3,(H,28,33)/b27-13-
InChIKeyPMVLNROORGMZCF-WKIKZPBSSA-N
MW507.54 g/mol
LogP4.51
Rot. Bonds7

About 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide

2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 87322188) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
PubChem CID87322188
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Name2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)N/N=C(/C)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2O)s1
InChIInChI=1S/C23H24F3N5O3S/c1-5-31(6-2)22(34)17-12-11-16(35-17)21(33)28-27-13(3)18-20(32)19(30(4)29-18)14-7-9-15(10-8-14)23(24,25)26/h7-12,32H,5-6H2,1-4H3,(H,28,33)/b27-13-
InChIKeyPMVLNROORGMZCF-WKIKZPBSSA-N
XLogP4.51
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide (CID 87322188) is 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1ccc(C(=O)N/N=C(/C)c2nn(C)c(-c3ccc(C(F)(F)F)cc3)c2O)s1.
What is the InChIKey of 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The InChIKey is PMVLNROORGMZCF-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-5-31(6-2)22(34)17-12-11-16(35-17)21(33)28-27-13(3)18-20(32)19(30(4)29-18)14-7-9-15(10-8-14)23(24,25)26/h7-12,32H,5-6H2,1-4H3,(H,28,33)/b27-13-.
What are the key properties of 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-5-N-[(Z)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 87322188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).