N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)

C91H88N30O12S4 — CID 159831885

About N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)

N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) (PubChem CID 159831885) has the molecular formula C91H88N30O12S4 and a molecular weight of 1922.17 g/mol. Its IUPAC name is N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide).

Molecular Properties

• Compound Name: N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)
• PubChem CID: 159831885
• Molecular Formula: C91H88N30O12S4
• Molecular Weight: 1922.17 g/mol
• Exact Mass: 1920.61
• IUPAC Name: N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ncccn3)n2)C1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)O)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)O)nc4-c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CC(O)C2)nc1-c1cnccn1)c1csc(-c2cn[nH]c2)n1.O=CO
• InChI: InChI=1S/2C26H25N7O3S.C20H20N8O2S.C18H16N8O2S.CH2O2/c2*1-17(34)12-33-15-22(24(31-33)21-5-3-4-10-27-21)29-25(35)23-16-37-26(30-23)19-11-28-32(14-19)13-18-6-8-20(36-2)9-7-18;1-2-30-14-6-13(7-14)28-10-15(17(27-28)18-21-4-3-5-22-18)25-19(29)16-11-31-20(26-16)12-8-23-24-9-12;27-12-3-11(4-12)26-8-14(16(25-26)13-7-19-1-2-20-13)23-17(28)15-9-29-18(24-15)10-5-21-22-6-10;2-1-3/h2*3-11,14-17,34H,12-13H2,1-2H3,(H,29,35);3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,25,29);1-2,5-9,11-12,27H,3-4H2,(H,21,22)(H,23,28);1H,(H,2,3)
• InChIKey: NNOHSHZYWCJDMB-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 535.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1922.17
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) (CID 159831885) is N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide).

What is the SMILES notation for N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The canonical SMILES for N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ncccn3)n2)C1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)O)nc4-c4ccccn4)cs3)cn2)cc1.COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(CC(C)O)nc4-c4ccccn4)cs3)cn2)cc1.O=C(Nc1cn(C2CC(O)C2)nc1-c1cnccn1)c1csc(-c2cn[nH]c2)n1.O=CO.

What is the InChIKey of N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

The InChIKey is NNOHSHZYWCJDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N7O3S.C20H20N8O2S.C18H16N8O2S.CH2O2/c2*1-17(34)12-33-15-22(24(31-33)21-5-3-4-10-27-21)29-25(35)23-16-37-26(30-23)19-11-28-32(14-19)13-18-6-8-20(36-2)9-7-18;1-2-30-14-6-13(7-14)28-10-15(17(27-28)18-21-4-3-5-22-18)25-19(29)16-11-31-20(26-16)12-8-23-24-9-12;27-12-3-11(4-12)26-8-14(16(25-26)13-7-19-1-2-20-13)23-17(28)15-9-29-18(24-15)10-5-21-22-6-10;2-1-3/h2*3-11,14-17,34H,12-13H2,1-2H3,(H,29,35);3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,25,29);1-2,5-9,11-12,27H,3-4H2,(H,21,22)(H,23,28);1H,(H,2,3).

What are the key properties of N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide)?

N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) has a molecular weight of 1922.17 g/mol, XLogP of 12.92, 30 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-ethoxycyclobutyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;formic acid;N-[1-(3-hydroxycyclobutyl)-3-pyrazin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(2-hydroxypropyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide) is sourced from PubChem (CID 159831885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).