5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C67H74F3N15O9 — CID 158615608

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(C)C)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/2C23H27N5O3.C21H20F3N5O3/c1-4-5-18(29)27-12-23(13-27)10-16(11-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-14(2)3;1-3-5-18(29)27-13-23(14-27)11-16(12-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-10-4-2;1-2-3-15(30)28-10-20(11-28)8-13(9-20)29-18(25)16(19(26)31)17(27-29)12-4-6-14(7-5-12)32-21(22,23)24/h6-9,14,16H,10-13,24H2,1-3H3,(H2,25,30);6-9,16H,4,10-14,24H2,1-2H3,(H2,25,30);4-7,13H,8-11,25H2,1H3,(H2,26,31)
InChIKeyHXISSZGHMCZYIX-UHFFFAOYSA-N
MW1290.42 g/mol
LogP6.73
Rot. Bonds15

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 158615608) has the molecular formula C67H74F3N15O9 and a molecular weight of 1290.42 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID158615608
Molecular FormulaC67H74F3N15O9
Molecular Weight1290.42 g/mol
Exact Mass1289.57
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(C)C)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/2C23H27N5O3.C21H20F3N5O3/c1-4-5-18(29)27-12-23(13-27)10-16(11-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-14(2)3;1-3-5-18(29)27-13-23(14-27)11-16(12-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-10-4-2;1-2-3-15(30)28-10-20(11-28)8-13(9-20)29-18(25)16(19(26)31)17(27-29)12-4-6-14(7-5-12)32-21(22,23)24/h6-9,14,16H,10-13,24H2,1-3H3,(H2,25,30);6-9,16H,4,10-14,24H2,1-2H3,(H2,25,30);4-7,13H,8-11,25H2,1H3,(H2,26,31)
InChIKeyHXISSZGHMCZYIX-UHFFFAOYSA-N
XLogP6.73
TPSA349.41 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001290.42
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 158615608) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(C)C)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OC(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is HXISSZGHMCZYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27N5O3.C21H20F3N5O3/c1-4-5-18(29)27-12-23(13-27)10-16(11-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-14(2)3;1-3-5-18(29)27-13-23(14-27)11-16(12-23)28-21(24)19(22(25)30)20(26-28)15-6-8-17(9-7-15)31-10-4-2;1-2-3-15(30)28-10-20(11-28)8-13(9-20)29-18(25)16(19(26)31)17(27-29)12-4-6-14(7-5-12)32-21(22,23)24/h6-9,14,16H,10-13,24H2,1-3H3,(H2,25,30);6-9,16H,4,10-14,24H2,1-2H3,(H2,25,30);4-7,13H,8-11,25H2,1H3,(H2,26,31).
What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 1290.42 g/mol, XLogP of 6.73, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158615608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).