N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C37H44N6O4Si — CID 175155608

IUPACN-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)C(NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)ccc1-c1cn(COCC[Si](C)(C)C)nc1C
InChIInChI=1S/C37H44N6O4Si/c1-26-31(24-43(41-26)25-47-21-22-48(4,5)6)30-18-17-29(23-33(30)46-3)39-37(45)35(40-36(44)32-19-20-38-42(32)2)34(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24,34-35H,21-22,25H2,1-6H3,(H,39,45)(H,40,44)
InChIKeyZBKVZXVAXKENFR-UHFFFAOYSA-N
MW664.88 g/mol
LogP6.48
Rot. Bonds14

About N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 175155608) has the molecular formula C37H44N6O4Si and a molecular weight of 664.88 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID175155608
Molecular FormulaC37H44N6O4Si
Molecular Weight664.88 g/mol
Exact Mass664.32
IUPAC NameN-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)C(NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)ccc1-c1cn(COCC[Si](C)(C)C)nc1C
InChIInChI=1S/C37H44N6O4Si/c1-26-31(24-43(41-26)25-47-21-22-48(4,5)6)30-18-17-29(23-33(30)46-3)39-37(45)35(40-36(44)32-19-20-38-42(32)2)34(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24,34-35H,21-22,25H2,1-6H3,(H,39,45)(H,40,44)
InChIKeyZBKVZXVAXKENFR-UHFFFAOYSA-N
XLogP6.48
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 175155608) is N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is COc1cc(NC(=O)C(NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)ccc1-c1cn(COCC[Si](C)(C)C)nc1C.
What is the InChIKey of N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZBKVZXVAXKENFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4Si/c1-26-31(24-43(41-26)25-47-21-22-48(4,5)6)30-18-17-29(23-33(30)46-3)39-37(45)35(40-36(44)32-19-20-38-42(32)2)34(27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-20,23-24,34-35H,21-22,25H2,1-6H3,(H,39,45)(H,40,44).
What are the key properties of N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 664.88 g/mol, XLogP of 6.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 175155608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).