5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C₁₅H₁₇ClN₄O — CID 5343132

About 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5343132) has the molecular formula C₁₅H₁₇ClN₄O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
• PubChem CID: 5343132
• Molecular Formula: C₁₅H₁₇ClN₄O
• Molecular Weight: 304.78 g/mol
• Exact Mass: 304.11
• IUPAC Name: 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)N/N=C\c2ccc(Cl)cc2)n[nH]1
• InChI: InChI=1S/C15H17ClN4O/c1-15(2,3)13-8-12(18-19-13)14(21)20-17-9-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-9-
• InChIKey: LARPKMACZZTYGZ-MFOYZWKCSA-N
• XLogP: 3.12
• TPSA: 70.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.78
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 5343132) is 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C\c2ccc(Cl)cc2)n[nH]1.

What is the InChIKey of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?

The InChIKey is LARPKMACZZTYGZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-15(2,3)13-8-12(18-19-13)14(21)20-17-9-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,18,19)(H,20,21)/b17-9-.

What are the key properties of 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?

5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(Z)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5343132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5343132 — identifiers, structure, computed properties (public domain)

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