5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C20H20F3N5O2 — CID 123581302

IUPAC5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C20H20F3N5O2/c1-2-3-15(29)27-10-8-14(9-11-27)28-18(24)16(19(25)30)17(26-28)12-4-6-13(7-5-12)20(21,22)23/h4-7,14H,8-11,24H2,1H3,(H2,25,30)
InChIKeyOPXDIEULNLQSHJ-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.44
Rot. Bonds3

About 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 123581302) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID123581302
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC(n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C20H20F3N5O2/c1-2-3-15(29)27-10-8-14(9-11-27)28-18(24)16(19(25)30)17(26-28)12-4-6-13(7-5-12)20(21,22)23/h4-7,14H,8-11,24H2,1H3,(H2,25,30)
InChIKeyOPXDIEULNLQSHJ-UHFFFAOYSA-N
XLogP2.44
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
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-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 123938179
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-cyclopropyloxyphenyl)pyrazole-4-carboxamide
CID 73051625
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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255224
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-(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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 123581302) is 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC(n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is OPXDIEULNLQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-2-3-15(29)27-10-8-14(9-11-27)28-18(24)16(19(25)30)17(26-28)12-4-6-13(7-5-12)20(21,22)23/h4-7,14H,8-11,24H2,1H3,(H2,25,30).
What are the key properties of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).