[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

C38H42Cl2F2N8O4Si — CID 165016383

IUPAC[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H28ClFN4O2Si.C16H14ClFN4O2/c1-7-27-13-16(12-25-27)21(29)19-11-20(23)26-28(19)18-9-8-17(24)10-15(18)14-30-31(5,6)22(2,3)4;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h8-13H,7,14H2,1-6H3;3-8,23H,2,9H2,1H3
InChIKeyKMFRUQUBNGWQAC-UHFFFAOYSA-N
MW811.79 g/mol
LogP8.24
Rot. Bonds12

About [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone

[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 165016383) has the molecular formula C38H42Cl2F2N8O4Si and a molecular weight of 811.79 g/mol. Its IUPAC name is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID165016383
Molecular FormulaC38H42Cl2F2N8O4Si
Molecular Weight811.79 g/mol
Exact Mass810.24
IUPAC Name[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1
InChIInChI=1S/C22H28ClFN4O2Si.C16H14ClFN4O2/c1-7-27-13-16(12-25-27)21(29)19-11-20(23)26-28(19)18-9-8-17(24)10-15(18)14-30-31(5,6)22(2,3)4;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h8-13H,7,14H2,1-6H3;3-8,23H,2,9H2,1H3
InChIKeyKMFRUQUBNGWQAC-UHFFFAOYSA-N
XLogP8.24
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.79
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
CID 164718519
[1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164718606
[3-Chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164719051
[3-Chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164719468
Magnesium;carbanide;2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(1-ethylpyrazol-4-yl)-[3-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone;bromide
CID 164951142
Tert-butyl-chloro-dimethylsilane;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 164956409
[1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanone
CID 164965578
[3-Chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde
CID 164987416
[3-Chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
CID 164987805
Magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide
CID 164992240
1-[2-[5-[[1-(Cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164997644
1-[2-[5-[[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165001812

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 165016383) is [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO)cn1.CCn1cc(C(=O)c2cc(Cl)nn2-c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)cn1.
What is the InChIKey of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is KMFRUQUBNGWQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O2Si.C16H14ClFN4O2/c1-7-27-13-16(12-25-27)21(29)19-11-20(23)26-28(19)18-9-8-17(24)10-15(18)14-30-31(5,6)22(2,3)4;1-2-21-8-11(7-19-21)16(24)14-6-15(17)20-22(14)13-4-3-12(18)5-10(13)9-23/h8-13H,7,14H2,1-6H3;3-8,23H,2,9H2,1H3.
What are the key properties of [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 811.79 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 165016383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).