1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate

C28H33ClN6O3 — CID 139946010

About 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate (PubChem CID 139946010) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
• PubChem CID: 139946010
• Molecular Formula: C28H33ClN6O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
• SMILES: Cc1c(C(=O)Nc2ccc(N3CCC(N4CCC(O)CC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.O
• InChI: InChI=1S/C28H31ClN6O2.H2O/c1-19-26(18-31-35(19)24-5-2-21(29)3-6-24)28(37)32-22-4-7-27(20(16-22)17-30)34-12-8-23(9-13-34)33-14-10-25(36)11-15-33;/h2-7,16,18,23,25,36H,8-15H2,1H3,(H,32,37);1H2
• InChIKey: DVVOIDHFOMPURS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 128.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate (CID 139946010) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate.

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

The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate is Cc1c(C(=O)Nc2ccc(N3CCC(N4CCC(O)CC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.O.

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

The InChIKey is DVVOIDHFOMPURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2.H2O/c1-19-26(18-31-35(19)24-5-2-21(29)3-6-24)28(37)32-22-4-7-27(20(16-22)17-30)34-12-8-23(9-13-34)33-14-10-25(36)11-15-33;/h2-7,16,18,23,25,36H,8-15H2,1H3,(H,32,37);1H2.

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

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate has a molecular weight of 537.06 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 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-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 139946010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).