3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

C21H21ClN4O4 — CID 19543747

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19543747) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19543747
• Molecular Formula: C21H21ClN4O4
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.13
• IUPAC Name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)CCn3nc(C)c(Cl)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H21ClN4O4/c1-13-5-4-6-18(9-13)30-19-11-16(10-17(12-19)26(28)29)23-20(27)7-8-25-15(3)21(22)14(2)24-25/h4-6,9-12H,7-8H2,1-3H3,(H,23,27)
• InChIKey: CQCMJWJJGMSGPN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (CID 19543747) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is Cc1cccc(Oc2cc(NC(=O)CCn3nc(C)c(Cl)c3C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The InChIKey is CQCMJWJJGMSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13-5-4-6-18(9-13)30-19-11-16(10-17(12-19)26(28)29)23-20(27)7-8-25-15(3)21(22)14(2)24-25/h4-6,9-12H,7-8H2,1-3H3,(H,23,27).

What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 428.88 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19543747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).