5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

C21H22F3N5O3 — CID 73052589

IUPAC5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H22F3N5O3/c1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyMVORNYIPXRGSLG-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.52
Rot. Bonds6

About 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 73052589) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID73052589
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H22F3N5O3/c1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31)
InChIKeyMVORNYIPXRGSLG-UHFFFAOYSA-N
XLogP2.52
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.52
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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Related Compounds

5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73051468
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;methane
CID 144571814
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-N-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 144571822
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;bis(5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide)
CID 161052511
5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
CID 123530965
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
5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal
CID 144571820
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 73051626
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 73051791
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal
CID 144571714

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (CID 73052589) is 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(OCC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is MVORNYIPXRGSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-15(30)28-9-20(10-28)7-13(8-20)29-18(25)16(19(26)31)17(27-29)12-3-5-14(6-4-12)32-11-21(22,23)24/h2-6,13H,1,7-11,25H2,(H2,26,31).
What are the key properties of 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).