1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C28H27ClN4O5 — CID 19273890

About 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19273890) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19273890
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H27ClN4O5/c1-18-13-20(29)7-10-26(18)38-24-15-21(14-22(16-24)33(35)36)30-27(34)25-11-12-32(31-25)17-37-23-8-5-19(6-9-23)28(2,3)4/h5-16H,17H2,1-4H3,(H,30,34)
• InChIKey: ZXQOSEPXHFCTPQ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19273890) is 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cc([N+](=O)[O-])c1.

What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is ZXQOSEPXHFCTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-18-13-20(29)7-10-26(18)38-24-15-21(14-22(16-24)33(35)36)30-27(34)25-11-12-32(31-25)17-37-23-8-5-19(6-9-23)28(2,3)4/h5-16H,17H2,1-4H3,(H,30,34).

What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).