N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

C30H36N6O2 — CID 135644314

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 135644314) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
• PubChem CID: 135644314
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]n1
• InChI: InChI=1S/C30H36N6O2/c1-18-26(19(2)36(35-18)21-12-10-9-11-13-21)24-16-25(33-32-24)28(38)34-31-17-20-14-22(29(3,4)5)27(37)23(15-20)30(6,7)8/h9-17,37H,1-8H3,(H,32,33)(H,34,38)/b31-17+
• InChIKey: IFMPMFNZLAADQE-KBVAKVRCSA-N
• XLogP: 5.94
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 135644314) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]n1.

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

The InChIKey is IFMPMFNZLAADQE-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-18-26(19(2)36(35-18)21-12-10-9-11-13-21)24-16-25(33-32-24)28(38)34-31-17-20-14-22(29(3,4)5)27(37)23(15-20)30(6,7)8/h9-17,37H,1-8H3,(H,32,33)(H,34,38)/b31-17+.

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

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135644314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).