2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde

C98H123N19O18 — CID 158744067

About 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde

2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde (PubChem CID 158744067) has the molecular formula C98H123N19O18 and a molecular weight of 1855.18 g/mol. Its IUPAC name is 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde.

Molecular Properties

• Compound Name: 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde
• PubChem CID: 158744067
• Molecular Formula: C98H123N19O18
• Molecular Weight: 1855.18 g/mol
• Exact Mass: 1853.93
• IUPAC Name: 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde
• SMILES: C=CCCOc1cccc(-n2nccc2C(=O)N[C@@H](CC=C)C(=O)N(C)OC)c1.CCCCOc1cccc(-n2nccc2C(=O)N[C@@H](CCC)C(=O)N(C)OC)c1.CON(C)C(=O)[C@@H]1CCCCCOc2cccc(c2)-n2nccc2C(=O)N1.Cc1cc2n(n1)-c1cccc(c1)OCCCCCC(C(O)C#N)NC2=O.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C=O)NC2=O
• InChI: InChI=1S/C21H30N4O4.C21H26N4O4.C19H24N4O4.C19H22N4O3.C18H21N3O3/c2*1-5-7-14-29-17-11-8-10-16(15-17)25-19(12-13-22-25)20(26)23-18(9-6-2)21(27)24(3)28-4;1-22(26-2)19(25)16-9-4-3-5-12-27-15-8-6-7-14(13-15)23-17(10-11-20-23)18(24)21-16;1-13-10-17-19(25)21-16(18(24)12-20)8-3-2-4-9-26-15-7-5-6-14(11-15)23(17)22-13;1-13-10-17-18(23)19-14(12-22)6-3-2-4-9-24-16-8-5-7-15(11-16)21(17)20-13/h8,10-13,15,18H,5-7,9,14H2,1-4H3,(H,23,26);5-6,8,10-13,15,18H,1-2,7,9,14H2,3-4H3,(H,23,26);6-8,10-11,13,16H,3-5,9,12H2,1-2H3,(H,21,24);5-7,10-11,16,18,24H,2-4,8-9H2,1H3,(H,21,25);5,7-8,10-12,14H,2-4,6,9H2,1H3,(H,19,23)/t2*18-;16-;;14-/m000.0/s1
• InChIKey: IMQVIDGYOBIEBL-FQHQAITISA-N
• XLogP: 11.98
• TPSA: 430.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.18
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde?

The IUPAC name of 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde (CID 158744067) is 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde.

What is the SMILES notation for 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde?

The canonical SMILES for 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde is C=CCCOc1cccc(-n2nccc2C(=O)N[C@@H](CC=C)C(=O)N(C)OC)c1.CCCCOc1cccc(-n2nccc2C(=O)N[C@@H](CCC)C(=O)N(C)OC)c1.CON(C)C(=O)[C@@H]1CCCCCOc2cccc(c2)-n2nccc2C(=O)N1.Cc1cc2n(n1)-c1cccc(c1)OCCCCCC(C(O)C#N)NC2=O.Cc1cc2n(n1)-c1cccc(c1)OCCCCC[C@@H](C=O)NC2=O.

What is the InChIKey of 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde?

The InChIKey is IMQVIDGYOBIEBL-FQHQAITISA-N. The full InChI is InChI=1S/C21H30N4O4.C21H26N4O4.C19H24N4O4.C19H22N4O3.C18H21N3O3/c2*1-5-7-14-29-17-11-8-10-16(15-17)25-19(12-13-22-25)20(26)23-18(9-6-2)21(27)24(3)28-4;1-22(26-2)19(25)16-9-4-3-5-12-27-15-8-6-7-14(13-15)23-17(10-11-20-23)18(24)21-16;1-13-10-17-19(25)21-16(18(24)12-20)8-3-2-4-9-26-15-7-5-6-14(11-15)23(17)22-13;1-13-10-17-18(23)19-14(12-22)6-3-2-4-9-24-16-8-5-7-15(11-16)21(17)20-13/h8,10-13,15,18H,5-7,9,14H2,1-4H3,(H,23,26);5-6,8,10-13,15,18H,1-2,7,9,14H2,3-4H3,(H,23,26);6-8,10-11,13,16H,3-5,9,12H2,1-2H3,(H,21,24);5-7,10-11,16,18,24H,2-4,8-9H2,1H3,(H,21,25);5,7-8,10-12,14H,2-4,6,9H2,1H3,(H,19,23)/t2*18-;16-;;14-/m000.0/s1.

What are the key properties of 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde?

2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde has a molecular weight of 1855.18 g/mol, XLogP of 11.98, 26 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-but-3-enoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]pyrazole-3-carboxamide;2-(3-butoxyphenyl)-N-[(2S)-1-[methoxy(methyl)amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide;2-hydroxy-2-[(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaen-9-yl]acetonitrile;(9S)-N-methoxy-N-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carboxamide;(9S)-4-methyl-7-oxo-15-oxa-2,3,8-triazatricyclo[14.3.1.02,6]icosa-1(20),3,5,16,18-pentaene-9-carbaldehyde is sourced from PubChem (CID 158744067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).