N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

C29H29N5O5 — CID 1060910

About N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (PubChem CID 1060910) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
• PubChem CID: 1060910
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1
• InChI: InChI=1S/C29H29N5O5/c1-19(2)32(29(36)22-11-10-20(3)26(16-22)34(37)38)18-28(35)30-27-17-25(21-8-6-5-7-9-21)31-33(27)23-12-14-24(39-4)15-13-23/h5-17,19H,18H2,1-4H3,(H,30,35)
• InChIKey: OGGJQAMQSBKCGU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.25
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 N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (CID 1060910) is N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is COc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(C)C)cc1.

What is the InChIKey of N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

The InChIKey is OGGJQAMQSBKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-19(2)32(29(36)22-11-10-20(3)26(16-22)34(37)38)18-28(35)30-27-17-25(21-8-6-5-7-9-21)31-33(27)23-12-14-24(39-4)15-13-23/h5-17,19H,18H2,1-4H3,(H,30,35).

What are the key properties of N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?

N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 527.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1060910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).