N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C23H21ClN6O4 — CID 19273946

About N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273946) has the molecular formula C23H21ClN6O4 and a molecular weight of 480.91 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19273946
• Molecular Formula: C23H21ClN6O4
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.13
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C23H21ClN6O4/c1-15-22(16(2)29(26-15)13-17-7-9-18(24)10-8-17)25-23(31)19-11-12-28(27-19)14-34-21-6-4-3-5-20(21)30(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)
• InChIKey: RPYOUNJZVMCCIB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19273946) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.

What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is RPYOUNJZVMCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4/c1-15-22(16(2)29(26-15)13-17-7-9-18(24)10-8-17)25-23(31)19-11-12-28(27-19)14-34-21-6-4-3-5-20(21)30(32)33/h3-12H,13-14H2,1-2H3,(H,25,31).

What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).