3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide

C28H31N7O3 — CID 89473673

About 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473673) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 89473673
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccc(N3CCOCC3)c2)CC1
• InChI: InChI=1S/C28H31N7O3/c29-12-9-28(35-20-24(25(30)36)26(32-35)31-22-6-2-1-3-7-22)10-13-34(14-11-28)27(37)21-5-4-8-23(19-21)33-15-17-38-18-16-33/h1-8,19-20H,9-11,13-18H2,(H2,30,36)(H,31,32)
• InChIKey: JTXPGLLVHZUYQG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 129.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89473673) is 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2cccc(N3CCOCC3)c2)CC1.

What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is JTXPGLLVHZUYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-12-9-28(35-20-24(25(30)36)26(32-35)31-22-6-2-1-3-7-22)10-13-34(14-11-28)27(37)21-5-4-8-23(19-21)33-15-17-38-18-16-33/h1-8,19-20H,9-11,13-18H2,(H2,30,36)(H,31,32).

What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide?

3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-1-[4-(cyanomethyl)-1-(3-morpholin-4-ylbenzoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).