dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C24H20ClN5O7 — CID 169388302

About dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388302) has the molecular formula C24H20ClN5O7 and a molecular weight of 525.91 g/mol. Its IUPAC name is dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
• PubChem CID: 169388302
• Molecular Formula: C24H20ClN5O7
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.11
• IUPAC Name: dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)c(Cn3cc(Cl)c([N+](=O)[O-])n3)c2)nn(-c2ccccc2)c1C(=O)OC
• InChI: InChI=1S/C24H20ClN5O7/c1-35-18-10-9-14(11-15(18)12-28-13-17(25)22(27-28)30(33)34)20-19(23(31)36-2)21(24(32)37-3)29(26-20)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
• InChIKey: QAPDGOUKYLTHSZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 140.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388302) is dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC)c(Cn3cc(Cl)c([N+](=O)[O-])n3)c2)nn(-c2ccccc2)c1C(=O)OC.

What is the InChIKey of dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?

The InChIKey is QAPDGOUKYLTHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O7/c1-35-18-10-9-14(11-15(18)12-28-13-17(25)22(27-28)30(33)34)20-19(23(31)36-2)21(24(32)37-3)29(26-20)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3.

What are the key properties of dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?

dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 525.91 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).