N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide

C34H37N7O5Si — CID 156717829

IUPACN-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3-c3ccccc3)c2)c([N+](=O)[O-])n1
InChIInChI=1S/C34H37N7O5Si/c1-47(2,3)20-19-46-24-39-23-30(32(38-39)41(44)45)25-11-10-12-26(21-25)33(43)37-34-36-28(22-40(34)29-15-8-5-9-16-29)17-18-31(42)35-27-13-6-4-7-14-27/h4-16,21-23H,17-20,24H2,1-3H3,(H,35,42)(H,36,37,43)
InChIKeyWPIRXCWBEODJLY-UHFFFAOYSA-N
MW651.80 g/mol
LogP6.78
Rot. Bonds14

About N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide

N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 156717829) has the molecular formula C34H37N7O5Si and a molecular weight of 651.80 g/mol. Its IUPAC name is N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID156717829
Molecular FormulaC34H37N7O5Si
Molecular Weight651.80 g/mol
Exact Mass651.26
IUPAC NameN-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3-c3ccccc3)c2)c([N+](=O)[O-])n1
InChIInChI=1S/C34H37N7O5Si/c1-47(2,3)20-19-46-24-39-23-30(32(38-39)41(44)45)25-11-10-12-26(21-25)33(43)37-34-36-28(22-40(34)29-15-8-5-9-16-29)17-18-31(42)35-27-13-6-4-7-14-27/h4-16,21-23H,17-20,24H2,1-3H3,(H,35,42)(H,36,37,43)
InChIKeyWPIRXCWBEODJLY-UHFFFAOYSA-N
XLogP6.78
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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[4-[3-[[4-[4-(cyclopropylamino)-4-oxobutyl]-1-phenylimidazol-2-yl]carbamoyl]phenyl]pyrazol-1-yl] 2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide (CID 156717829) is N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide is C[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3-c3ccccc3)c2)c([N+](=O)[O-])n1.
What is the InChIKey of N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is WPIRXCWBEODJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O5Si/c1-47(2,3)20-19-46-24-39-23-30(32(38-39)41(44)45)25-11-10-12-26(21-25)33(43)37-34-36-28(22-40(34)29-15-8-5-9-16-29)17-18-31(42)35-27-13-6-4-7-14-27/h4-16,21-23H,17-20,24H2,1-3H3,(H,35,42)(H,36,37,43).
What are the key properties of N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 651.80 g/mol, XLogP of 6.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 156717829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).