1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea

C29H39N5O3Si — CID 11410044

IUPAC1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCc1ccc(-n2nc([Si]3(C)CCCCC3)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H39N5O3Si/c1-23-6-10-25(11-7-23)34-27(22-28(32-34)38(2)20-4-3-5-21-38)31-29(35)30-24-8-12-26(13-9-24)37-19-16-33-14-17-36-18-15-33/h6-13,22H,3-5,14-21H2,1-2H3,(H2,30,31,35)
InChIKeyLGKPAAHKOXJNKD-UHFFFAOYSA-N
MW533.75 g/mol
LogP5.01
Rot. Bonds8

About 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea

1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 11410044) has the molecular formula C29H39N5O3Si and a molecular weight of 533.75 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID11410044
Molecular FormulaC29H39N5O3Si
Molecular Weight533.75 g/mol
Exact Mass533.28
IUPAC Name1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCc1ccc(-n2nc([Si]3(C)CCCCC3)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H39N5O3Si/c1-23-6-10-25(11-7-23)34-27(22-28(32-34)38(2)20-4-3-5-21-38)31-29(35)30-24-8-12-26(13-9-24)37-19-16-33-14-17-36-18-15-33/h6-13,22H,3-5,14-21H2,1-2H3,(H2,30,31,35)
InChIKeyLGKPAAHKOXJNKD-UHFFFAOYSA-N
XLogP5.01
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea (CID 11410044) is 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea is Cc1ccc(-n2nc([Si]3(C)CCCCC3)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is LGKPAAHKOXJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3Si/c1-23-6-10-25(11-7-23)34-27(22-28(32-34)38(2)20-4-3-5-21-38)31-29(35)30-24-8-12-26(13-9-24)37-19-16-33-14-17-36-18-15-33/h6-13,22H,3-5,14-21H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea?
1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 533.75 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 11410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).