1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide

C27H29ClN6O3 — CID 21018323

About 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 21018323) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
• PubChem CID: 21018323
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(N3CCC([N+]4([O-])CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClN6O3/c1-19-25(18-30-33(19)23-5-2-21(28)3-6-23)27(35)31-22-4-7-26(20(16-22)17-29)32-10-8-24(9-11-32)34(36)12-14-37-15-13-34/h2-7,16,18,24H,8-15H2,1H3,(H,31,35)
• InChIKey: RUEYAJMSAUZVHO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (CID 21018323) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCC([N+]4([O-])CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?

The InChIKey is RUEYAJMSAUZVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-19-25(18-30-33(19)23-5-2-21(28)3-6-23)27(35)31-22-4-7-26(20(16-22)17-29)32-10-8-24(9-11-32)34(36)12-14-37-15-13-34/h2-7,16,18,24H,8-15H2,1H3,(H,31,35).

What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 21018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).