N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide

C25H30F3N7O2 — CID 142930071

About N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide (PubChem CID 142930071) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide
• PubChem CID: 142930071
• Molecular Formula: C25H30F3N7O2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide
• SMILES: N/N=C(\NN)NC(=O)c1ccc(CC2C=C(c3ccc(OC(F)(F)F)cc3)N(C3CCCCC3)N2)cc1
• InChI: InChI=1S/C25H30F3N7O2/c26-25(27,28)37-21-12-10-17(11-13-21)22-15-19(34-35(22)20-4-2-1-3-5-20)14-16-6-8-18(9-7-16)23(36)31-24(32-29)33-30/h6-13,15,19-20,34H,1-5,14,29-30H2,(H2,31,32,33,36)
• InChIKey: HCLQTMKCBVCQGL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 130.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide?

The IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide (CID 142930071) is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide.

What is the SMILES notation for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide?

The canonical SMILES for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide is N/N=C(\NN)NC(=O)c1ccc(CC2C=C(c3ccc(OC(F)(F)F)cc3)N(C3CCCCC3)N2)cc1.

What is the InChIKey of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide?

The InChIKey is HCLQTMKCBVCQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c26-25(27,28)37-21-12-10-17(11-13-21)22-15-19(34-35(22)20-4-2-1-3-5-20)14-16-6-8-18(9-7-16)23(36)31-24(32-29)33-30/h6-13,15,19-20,34H,1-5,14,29-30H2,(H2,31,32,33,36).

What are the key properties of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide?

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide has a molecular weight of 517.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[2-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydropyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 142930071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).