5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide

C69H80F3N15O8 — CID 158445052

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(C(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H29N5O3.C23H29N5O3.C22H22F3N5O2/c1-3-5-19(30)28-11-10-24(15-28)13-17(14-24)29-22(25)20(23(26)31)21(27-29)16-6-8-18(9-7-16)32-12-4-2;1-3-11-31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)28(26-20)16-12-23(13-16)9-10-27(14-23)18(29)4-2;1-2-3-16(31)29-9-8-21(12-29)10-15(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-14(7-5-13)22(23,24)25/h6-9,17H,4,10-15,25H2,1-2H3,(H2,26,31);4-8,16H,2-3,9-14,24H2,1H3,(H2,25,30);4-7,15H,8-12,26H2,1H3,(H2,27,32)
InChIKeyHDHCNEXYEZCSGC-UHFFFAOYSA-N
MW1304.49 g/mol
LogP8.18
Rot. Bonds16

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide (PubChem CID 158445052) has the molecular formula C69H80F3N15O8 and a molecular weight of 1304.49 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
PubChem CID158445052
Molecular FormulaC69H80F3N15O8
Molecular Weight1304.49 g/mol
Exact Mass1303.63
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(C(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C24H29N5O3.C23H29N5O3.C22H22F3N5O2/c1-3-5-19(30)28-11-10-24(15-28)13-17(14-24)29-22(25)20(23(26)31)21(27-29)16-6-8-18(9-7-16)32-12-4-2;1-3-11-31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)28(26-20)16-12-23(13-16)9-10-27(14-23)18(29)4-2;1-2-3-16(31)29-9-8-21(12-29)10-15(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-14(7-5-13)22(23,24)25/h6-9,17H,4,10-15,25H2,1-2H3,(H2,26,31);4-8,16H,2-3,9-14,24H2,1H3,(H2,25,30);4-7,15H,8-12,26H2,1H3,(H2,27,32)
InChIKeyHDHCNEXYEZCSGC-UHFFFAOYSA-N
XLogP8.18
TPSA340.18 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001304.49
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide (CID 158445052) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(C(F)(F)F)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(OCCC)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is HDHCNEXYEZCSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.C23H29N5O3.C22H22F3N5O2/c1-3-5-19(30)28-11-10-24(15-28)13-17(14-24)29-22(25)20(23(26)31)21(27-29)16-6-8-18(9-7-16)32-12-4-2;1-3-11-31-17-7-5-15(6-8-17)20-19(22(25)30)21(24)28(26-20)16-12-23(13-16)9-10-27(14-23)18(29)4-2;1-2-3-16(31)29-9-8-21(12-29)10-15(11-21)30-19(26)17(20(27)32)18(28-30)13-4-6-14(7-5-13)22(23,24)25/h6-9,17H,4,10-15,25H2,1-2H3,(H2,26,31);4-8,16H,2-3,9-14,24H2,1H3,(H2,25,30);4-7,15H,8-12,26H2,1H3,(H2,27,32).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 1304.49 g/mol, XLogP of 8.18, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158445052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).