N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C25H23N9O3S — CID 135237448

About N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 135237448) has the molecular formula C25H23N9O3S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 135237448
• Molecular Formula: C25H23N9O3S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ncccn4)cs3)cn2)cc1
• InChI: InChI=1S/C25H23N9O3S/c1-32(2)25(36)34-14-19(21(31-34)22-26-9-4-10-27-22)29-23(35)20-15-38-24(30-20)17-11-28-33(13-17)12-16-5-7-18(37-3)8-6-16/h4-11,13-15H,12H2,1-3H3,(H,29,35)
• InChIKey: UXUCPOJPRSNZEF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 135237448) is N-[1-(dimethylcarbamoyl)-3-pyrimidin-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-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ncccn4)cs3)cn2)cc1.

What is the InChIKey of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is UXUCPOJPRSNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3S/c1-32(2)25(36)34-14-19(21(31-34)22-26-9-4-10-27-22)29-23(35)20-15-38-24(30-20)17-11-28-33(13-17)12-16-5-7-18(37-3)8-6-16/h4-11,13-15H,12H2,1-3H3,(H,29,35).

What are the key properties of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135237448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).