5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide

C19H13F3N6O2 — CID 45027942

IUPAC5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccco2)cnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)14-5-1-4-12-15(6-7-24-16(12)14)28-17(23)13(10-26-28)18(29)27-25-9-11-3-2-8-30-11/h1-10H,23H2,(H,27,29)/b25-9+
InChIKeyZHFJUQGFALGHGL-YCPBAFNGSA-N
MW414.35 g/mol
LogP3.38
Rot. Bonds4

About 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide

5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide (PubChem CID 45027942) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide
PubChem CID45027942
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccco2)cnn1-c1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)14-5-1-4-12-15(6-7-24-16(12)14)28-17(23)13(10-26-28)18(29)27-25-9-11-3-2-8-30-11/h1-10H,23H2,(H,27,29)/b25-9+
InChIKeyZHFJUQGFALGHGL-YCPBAFNGSA-N
XLogP3.38
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.38
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 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide (CID 45027942) is 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide is Nc1c(C(=O)N/N=C/c2ccco2)cnn1-c1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide?
The InChIKey is ZHFJUQGFALGHGL-YCPBAFNGSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-19(21,22)14-5-1-4-12-15(6-7-24-16(12)14)28-17(23)13(10-26-28)18(29)27-25-9-11-3-2-8-30-11/h1-10H,23H2,(H,27,29)/b25-9+.
What are the key properties of 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide?
5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-furan-2-ylmethylideneamino]-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 45027942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).