N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide

C29H30ClN5O3 — CID 2103045

About N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide

N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide (PubChem CID 2103045) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide
• PubChem CID: 2103045
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NNC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)n2)n1
• InChI: InChI=1S/C29H30ClN5O3/c1-18-16-19(2)35(34-18)25-15-14-24(30)26(31-25)28(37)33-32-27(36)21-8-6-20(7-9-21)17-38-23-12-10-22(11-13-23)29(3,4)5/h6-16H,17H2,1-5H3,(H,32,36)(H,33,37)
• InChIKey: NJLSHHIRVWFKML-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide?

The IUPAC name of N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide (CID 2103045) is N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide?

The canonical SMILES for N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NNC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)n2)n1.

What is the InChIKey of N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide?

The InChIKey is NJLSHHIRVWFKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-18-16-19(2)35(34-18)25-15-14-24(30)26(31-25)28(37)33-32-27(36)21-8-6-20(7-9-21)17-38-23-12-10-22(11-13-23)29(3,4)5/h6-16H,17H2,1-5H3,(H,32,36)(H,33,37).

What are the key properties of N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide?

N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide has a molecular weight of 532.04 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(4-tert-butylphenoxy)methyl]benzoyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbohydrazide is sourced from PubChem (CID 2103045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).