N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H15F3N4O3 — CID 4026959

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15F3N4O3/c1-12(13-7-8-16-17(9-13)30-11-29-16)25-26-19(28)15-10-24-27(18(15)20(21,22)23)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,26,28)
InChIKeyMMUDLTUOFSXKNR-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.77
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 4026959) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID4026959
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H15F3N4O3/c1-12(13-7-8-16-17(9-13)30-11-29-16)25-26-19(28)15-10-24-27(18(15)20(21,22)23)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,26,28)
InChIKeyMMUDLTUOFSXKNR-UHFFFAOYSA-N
XLogP3.77
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 4026959) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MMUDLTUOFSXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-12(13-7-8-16-17(9-13)30-11-29-16)25-26-19(28)15-10-24-27(18(15)20(21,22)23)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 4026959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).