5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

C24H27F4N5O3 — CID 123938179

IUPAC5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC(n2nc(-c3ccc(F)c(OCC(F)(F)F)c3)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C24H27F4N5O3/c1-2-6-19(34)32-11-4-3-7-16(8-5-12-32)33-22(29)20(23(30)35)21(31-33)15-9-10-17(25)18(13-15)36-14-24(26,27)28/h9-10,13,16H,3-5,7-8,11-12,14,29H2,1H3,(H2,30,35)
InChIKeyDNXYLPMHESFSNK-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.67
Rot. Bonds5

About 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 123938179) has the molecular formula C24H27F4N5O3 and a molecular weight of 509.50 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID123938179
Molecular FormulaC24H27F4N5O3
Molecular Weight509.50 g/mol
Exact Mass509.21
IUPAC Name5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC(n2nc(-c3ccc(F)c(OCC(F)(F)F)c3)c(C(N)=O)c2N)CCC1
InChIInChI=1S/C24H27F4N5O3/c1-2-6-19(34)32-11-4-3-7-16(8-5-12-32)33-22(29)20(23(30)35)21(31-33)15-9-10-17(25)18(13-15)36-14-24(26,27)28/h9-10,13,16H,3-5,7-8,11-12,14,29H2,1H3,(H2,30,35)
InChIKeyDNXYLPMHESFSNK-UHFFFAOYSA-N
XLogP3.67
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 123581302
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 155479600
5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 138498362
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129259124
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
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-(1-but-2-ynoylazocan-5-yl)-3-[3-methyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 134228308
1-[(3aS)-2-but-2-ynoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-5-amino-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 162605807
5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[(3-cyclopropylphenyl)methyl]-3-methylpyrazol-4-yl]pyrazole-4-carboxamide
CID 129259138

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide (CID 123938179) is 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CCCCC(n2nc(-c3ccc(F)c(OCC(F)(F)F)c3)c(C(N)=O)c2N)CCC1.
What is the InChIKey of 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is DNXYLPMHESFSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O3/c1-2-6-19(34)32-11-4-3-7-16(8-5-12-32)33-22(29)20(23(30)35)21(31-33)15-9-10-17(25)18(13-15)36-14-24(26,27)28/h9-10,13,16H,3-5,7-8,11-12,14,29H2,1H3,(H2,30,35).
What are the key properties of 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123938179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).