5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide

C21H21F4N5O2 — CID 144571816

IUPAC5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=1S/C21H21F4N5O2/c1-3-15(31)29-9-20(10-29)7-12(8-20)30-18(26)16(19(32)27-2)17(28-30)11-4-5-14(22)13(6-11)21(23,24)25/h3-6,12H,1,7-10,26H2,2H3,(H,27,32)
InChIKeyJZWKQEUMSSXYFX-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.00
Rot. Bonds4

About 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide

5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide (PubChem CID 144571816) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide
PubChem CID144571816
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=1S/C21H21F4N5O2/c1-3-15(31)29-9-20(10-29)7-12(8-20)30-18(26)16(19(32)27-2)17(28-30)11-4-5-14(22)13(6-11)21(23,24)25/h3-6,12H,1,7-10,26H2,2H3,(H,27,32)
InChIKeyJZWKQEUMSSXYFX-UHFFFAOYSA-N
XLogP3.00
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-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-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide (CID 144571816) is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(=O)NC)c3N)C2)C1.
What is the InChIKey of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide?
The InChIKey is JZWKQEUMSSXYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-3-15(31)29-9-20(10-29)7-12(8-20)30-18(26)16(19(32)27-2)17(28-30)11-4-5-14(22)13(6-11)21(23,24)25/h3-6,12H,1,7-10,26H2,2H3,(H,27,32).
What are the key properties of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide?
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 144571816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).