3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline

C51H68Br2N10O5Si — CID 157411988

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline

3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline (PubChem CID 157411988) has the molecular formula C51H68Br2N10O5Si and a molecular weight of 1089.06 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline.

Molecular Properties

• Compound Name: 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline
• PubChem CID: 157411988
• Molecular Formula: C51H68Br2N10O5Si
• Molecular Weight: 1089.06 g/mol
• Exact Mass: 1086.35
• IUPAC Name: 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(N)cc1.Cn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCCC1.Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(O)cc2)ccc1OCCN1CCCC1
• InChI: InChI=1S/C23H26BrN5O3.C16H21BrN4O.C12H21NOSi/c1-28-22(20(24)15-25-28)19-14-17(27-23(31)26-16-4-7-18(30)8-5-16)6-9-21(19)32-13-12-29-10-2-3-11-29;1-20-16(14(17)11-19-20)13-10-12(18)4-5-15(13)22-9-8-21-6-2-3-7-21;1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11/h4-9,14-15,30H,2-3,10-13H2,1H3,(H2,26,27,31);4-5,10-11H,2-3,6-9,18H2,1H3;6-9H,13H2,1-5H3
• InChIKey: BOJXDMYECVZCKM-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 183.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.06
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline?

The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline (CID 157411988) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline.

What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline?

The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline is CC(C)(C)[Si](C)(C)Oc1ccc(N)cc1.Cn1ncc(Br)c1-c1cc(N)ccc1OCCN1CCCC1.Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(O)cc2)ccc1OCCN1CCCC1.

What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline?

The InChIKey is BOJXDMYECVZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3.C16H21BrN4O.C12H21NOSi/c1-28-22(20(24)15-25-28)19-14-17(27-23(31)26-16-4-7-18(30)8-5-16)6-9-21(19)32-13-12-29-10-2-3-11-29;1-20-16(14(17)11-19-20)13-10-12(18)4-5-15(13)22-9-8-21-6-2-3-7-21;1-12(2,3)15(4,5)14-11-8-6-10(13)7-9-11/h4-9,14-15,30H,2-3,10-13H2,1H3,(H2,26,27,31);4-5,10-11H,2-3,6-9,18H2,1H3;6-9H,13H2,1-5H3.

What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline?

3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline has a molecular weight of 1089.06 g/mol, XLogP of 11.23, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)urea;4-[tert-butyl(dimethyl)silyl]oxyaniline is sourced from PubChem (CID 157411988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).