N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate

C21H31BrN3O3Si- — CID 86634592

IUPACN-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate
SMILESCc1cc(N(CC[Si](C)(C)C)C(=O)[O-])nn1Cc1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C21H32BrN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27)/p-1
InChIKeyJRZXOWRGSYMKFG-UHFFFAOYSA-M
MW481.49 g/mol
LogP4.53
Rot. Bonds9

About N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate

N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate (PubChem CID 86634592) has the molecular formula C21H31BrN3O3Si- and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate.

Molecular Properties

Compound NameN-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate
PubChem CID86634592
Molecular FormulaC21H31BrN3O3Si-
Molecular Weight481.49 g/mol
Exact Mass480.13
IUPAC NameN-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate
SMILESCc1cc(N(CC[Si](C)(C)C)C(=O)[O-])nn1Cc1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C21H32BrN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27)/p-1
InChIKeyJRZXOWRGSYMKFG-UHFFFAOYSA-M
XLogP4.53
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 157240090
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methylpropoxy)phenyl]methanol
CID 23159864
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]indazole
CID 137397184
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
CID 86634598
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate?
The IUPAC name of N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate (CID 86634592) is N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate.
What is the SMILES notation for N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate?
The canonical SMILES for N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate is Cc1cc(N(CC[Si](C)(C)C)C(=O)[O-])nn1Cc1cc(Br)ccc1OCC(C)C.
What is the InChIKey of N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate?
The InChIKey is JRZXOWRGSYMKFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32BrN3O3Si/c1-15(2)14-28-19-8-7-18(22)12-17(19)13-25-16(3)11-20(23-25)24(21(26)27)9-10-29(4,5)6/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,26,27)/p-1.
What are the key properties of N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate?
N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate has a molecular weight of 481.49 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate is sourced from PubChem (CID 86634592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).