N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

C29H26N6O2 — CID 5450583

About N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5450583) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 5450583
• Molecular Formula: C29H26N6O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.21
• IUPAC Name: N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1
• InChI: InChI=1S/C29H26N6O2/c1-20-26(21(2)35(34-20)24-11-7-4-8-12-24)18-30-33-29(36)28-17-27(31-32-28)23-13-15-25(16-14-23)37-19-22-9-5-3-6-10-22/h3-18H,19H2,1-2H3,(H,31,32)(H,33,36)/b30-18-
• InChIKey: IFDMVWMJHCDYCL-YKQZZPSBSA-N
• XLogP: 5.22
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 5450583) is N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1.

What is the InChIKey of N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is IFDMVWMJHCDYCL-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-20-26(21(2)35(34-20)24-11-7-4-8-12-24)18-30-33-29(36)28-17-27(31-32-28)23-13-15-25(16-14-23)37-19-22-9-5-3-6-10-22/h3-18H,19H2,1-2H3,(H,31,32)(H,33,36)/b30-18-.

What are the key properties of N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5450583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).