5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C21H22F3N5O3 — CID 73051630

IUPAC5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H22F3N5O3/c1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyBXJSNQKIRMJYHS-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.87
Rot. Bonds5

About 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 73051630) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID73051630
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H22F3N5O3/c1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyBXJSNQKIRMJYHS-UHFFFAOYSA-N
XLogP2.87
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 73051630) is 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is BXJSNQKIRMJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-15(30)28-8-7-20(11-28)9-13(10-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31).
What are the key properties of 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).