N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline

C22H36ClN3OSi — CID 140739999

IUPACN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
SMILESCC(C)Cn1cc(-c2ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc2Cl)cn1
InChIInChI=1S/C22H36ClN3OSi/c1-16(2)14-26-15-18(13-25-26)20-10-9-19(11-21(20)23)24-12-17(3)27-28(7,8)22(4,5)6/h9-11,13,15-17,24H,12,14H2,1-8H3/t17-/m1/s1
InChIKeyHYZHZYUOMIHTCT-QGZVFWFLSA-N
MW422.09 g/mol
LogP6.68
Rot. Bonds8

About N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline

N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline (PubChem CID 140739999) has the molecular formula C22H36ClN3OSi and a molecular weight of 422.09 g/mol. Its IUPAC name is N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound NameN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
PubChem CID140739999
Molecular FormulaC22H36ClN3OSi
Molecular Weight422.09 g/mol
Exact Mass421.23
IUPAC NameN-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
SMILESCC(C)Cn1cc(-c2ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc2Cl)cn1
InChIInChI=1S/C22H36ClN3OSi/c1-16(2)14-26-15-18(13-25-26)20-10-9-19(11-21(20)23)24-12-17(3)27-28(7,8)22(4,5)6/h9-11,13,15-17,24H,12,14H2,1-8H3/t17-/m1/s1
InChIKeyHYZHZYUOMIHTCT-QGZVFWFLSA-N
XLogP6.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.09
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The IUPAC name of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline (CID 140739999) is N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline.
What is the SMILES notation for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The canonical SMILES for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline is CC(C)Cn1cc(-c2ccc(NC[C@@H](C)O[Si](C)(C)C(C)(C)C)cc2Cl)cn1.
What is the InChIKey of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The InChIKey is HYZHZYUOMIHTCT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H36ClN3OSi/c1-16(2)14-26-15-18(13-25-26)20-10-9-19(11-21(20)23)24-12-17(3)27-28(7,8)22(4,5)6/h9-11,13,15-17,24H,12,14H2,1-8H3/t17-/m1/s1.
What are the key properties of N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline has a molecular weight of 422.09 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-chloro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 140739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).