5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

C21H18F3N5O2 — CID 123484378

IUPAC5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc(-c3ccc(C#N)c(C(F)(F)F)c3)o2)n[nH]1
InChIInChI=1S/C21H18F3N5O2/c1-20(2,3)18-9-16(27-28-18)19(30)29-26-11-14-6-7-17(31-14)12-4-5-13(10-25)15(8-12)21(22,23)24/h4-9,11H,1-3H3,(H,27,28)(H,29,30)
InChIKeyPIWCQLDZYBDUQK-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.62
Rot. Bonds4

About 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 123484378) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID123484378
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc(-c3ccc(C#N)c(C(F)(F)F)c3)o2)n[nH]1
InChIInChI=1S/C21H18F3N5O2/c1-20(2,3)18-9-16(27-28-18)19(30)29-26-11-14-6-7-17(31-14)12-4-5-13(10-25)15(8-12)21(22,23)24/h4-9,11H,1-3H3,(H,27,28)(H,29,30)
InChIKeyPIWCQLDZYBDUQK-UHFFFAOYSA-N
XLogP4.62
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 123484378) is 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NN=Cc2ccc(-c3ccc(C#N)c(C(F)(F)F)c3)o2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is PIWCQLDZYBDUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-20(2,3)18-9-16(27-28-18)19(30)29-26-11-14-6-7-17(31-14)12-4-5-13(10-25)15(8-12)21(22,23)24/h4-9,11H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[5-[4-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 123484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).