1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide

C38H39Cl4F6N9O4 — CID 157083120

About 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide (PubChem CID 157083120) has the molecular formula C38H39Cl4F6N9O4 and a molecular weight of 941.59 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide
• PubChem CID: 157083120
• Molecular Formula: C38H39Cl4F6N9O4
• Molecular Weight: 941.59 g/mol
• Exact Mass: 939.18
• IUPAC Name: 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=NO)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C19H20Cl2F3N5O2.C19H19Cl2F3N4O2/c1-11-15(21)16(19(22,23)24)26-29(11)10-14(30)28-8-6-18(7-9-28,17(25)27-31)12-2-4-13(20)5-3-12;1-11-15(21)16(19(22,23)24)26-28(11)10-14(29)27-8-6-18(7-9-27,17(25)30)12-2-4-13(20)5-3-12/h2-5,31H,6-10H2,1H3,(H2,25,27);2-5H,6-10H2,1H3,(H2,25,30)
• InChIKey: ADTYAVKYOSAYNB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 177.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.59
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide?

The IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide (CID 157083120) is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=NO)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(N)=O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide?

The InChIKey is ADTYAVKYOSAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F3N5O2.C19H19Cl2F3N4O2/c1-11-15(21)16(19(22,23)24)26-29(11)10-14(30)28-8-6-18(7-9-28,17(25)27-31)12-2-4-13(20)5-3-12;1-11-15(21)16(19(22,23)24)26-28(11)10-14(29)27-8-6-18(7-9-27,17(25)30)12-2-4-13(20)5-3-12/h2-5,31H,6-10H2,1H3,(H2,25,27);2-5H,6-10H2,1H3,(H2,25,30).

What are the key properties of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide?

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide has a molecular weight of 941.59 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N'-hydroxypiperidine-4-carboximidamide;1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 157083120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).