5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide

C25H33ClN6O3Si — CID 140637597

IUPAC5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
SMILESCC(O)c1nc(C(N)=O)c([C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H33ClN6O3Si/c1-16(14-31-9-8-21(30-31)18-6-7-19(13-27)20(26)12-18)23-22(24(28)34)29-25(17(2)33)32(23)15-35-10-11-36(3,4)5/h6-9,12,16-17,33H,10-11,14-15H2,1-5H3,(H2,28,34)/t16-,17?/m0/s1
InChIKeyKMJKLULYFLCXRN-BHWOMJMDSA-N
MW529.12 g/mol
LogP4.54
Rot. Bonds11

About 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide

5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (PubChem CID 140637597) has the molecular formula C25H33ClN6O3Si and a molecular weight of 529.12 g/mol. Its IUPAC name is 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
PubChem CID140637597
Molecular FormulaC25H33ClN6O3Si
Molecular Weight529.12 g/mol
Exact Mass528.21
IUPAC Name5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide
SMILESCC(O)c1nc(C(N)=O)c([C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H33ClN6O3Si/c1-16(14-31-9-8-21(30-31)18-6-7-19(13-27)20(26)12-18)23-22(24(28)34)29-25(17(2)33)32(23)15-35-10-11-36(3,4)5/h6-9,12,16-17,33H,10-11,14-15H2,1-5H3,(H2,28,34)/t16-,17?/m0/s1
InChIKeyKMJKLULYFLCXRN-BHWOMJMDSA-N
XLogP4.54
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.12
LogP ≤ 54.54
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 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?
The IUPAC name of 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide (CID 140637597) is 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?
The canonical SMILES for 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is CC(O)c1nc(C(N)=O)c([C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1COCC[Si](C)(C)C.
What is the InChIKey of 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?
The InChIKey is KMJKLULYFLCXRN-BHWOMJMDSA-N. The full InChI is InChI=1S/C25H33ClN6O3Si/c1-16(14-31-9-8-21(30-31)18-6-7-19(13-27)20(26)12-18)23-22(24(28)34)29-25(17(2)33)32(23)15-35-10-11-36(3,4)5/h6-9,12,16-17,33H,10-11,14-15H2,1-5H3,(H2,28,34)/t16-,17?/m0/s1.
What are the key properties of 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide?
5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide has a molecular weight of 529.12 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(1-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxamide is sourced from PubChem (CID 140637597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).