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

C21H23F4N5O2 — CID 144571714

IUPAC5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal
SMILESC=CC=O.CN1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C18H19F4N5O.C3H4O/c1-26-7-17(8-26)5-10(6-17)27-15(23)13(16(24)28)14(25-27)9-2-3-12(19)11(4-9)18(20,21)22;1-2-3-4/h2-4,10H,5-8,23H2,1H3,(H2,24,28);2-3H,1H2
InChIKeyPZOYAOFFHWFRHR-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.03
Rot. Bonds4

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

5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal (PubChem CID 144571714) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal.

Molecular Properties

Compound Name5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal
PubChem CID144571714
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal
SMILESC=CC=O.CN1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C18H19F4N5O.C3H4O/c1-26-7-17(8-26)5-10(6-17)27-15(23)13(16(24)28)14(25-27)9-2-3-12(19)11(4-9)18(20,21)22;1-2-3-4/h2-4,10H,5-8,23H2,1H3,(H2,24,28);2-3H,1H2
InChIKeyPZOYAOFFHWFRHR-UHFFFAOYSA-N
XLogP3.03
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73052589
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)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
CID 144571694
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-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylpyrazole-4-carboxamide;methane
CID 144571683
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-3-[2-(2-fluorophenyl)quinolin-7-yl]-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carboxamide
CID 170094248
5-amino-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1-hydroxybut-2-ynyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
CID 134228486
tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255382
5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
CID 123530965
tert-butyl 6-[5-amino-4-carbamoyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 129255336

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The IUPAC name of 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) is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal.
What is the SMILES notation for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The canonical SMILES for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal is C=CC=O.CN1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The InChIKey is PZOYAOFFHWFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O.C3H4O/c1-26-7-17(8-26)5-10(6-17)27-15(23)13(16(24)28)14(25-27)9-2-3-12(19)11(4-9)18(20,21)22;1-2-3-4/h2-4,10H,5-8,23H2,1H3,(H2,24,28);2-3H,1H2.
What are the key properties of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal has a molecular weight of 453.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal is sourced from PubChem (CID 144571714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).