[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

C25H31BrClN3O3Si — CID 71267041

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCc1c(NC(=O)O[C@H](C)c2ccccc2Cl)c(-c2ccc(Br)cc2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C25H31BrClN3O3Si/c1-17-23(28-25(31)33-18(2)21-8-6-7-9-22(21)27)24(19-10-12-20(26)13-11-19)29-30(17)16-32-14-15-34(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,28,31)/t18-/m1/s1
InChIKeyCBPVJGFJQODZHT-GOSISDBHSA-N
MW564.98 g/mol
LogP7.90
Rot. Bonds9

About [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (PubChem CID 71267041) has the molecular formula C25H31BrClN3O3Si and a molecular weight of 564.98 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
PubChem CID71267041
Molecular FormulaC25H31BrClN3O3Si
Molecular Weight564.98 g/mol
Exact Mass563.10
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
SMILESCc1c(NC(=O)O[C@H](C)c2ccccc2Cl)c(-c2ccc(Br)cc2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C25H31BrClN3O3Si/c1-17-23(28-25(31)33-18(2)21-8-6-7-9-22(21)27)24(19-10-12-20(26)13-11-19)29-30(17)16-32-14-15-34(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,28,31)/t18-/m1/s1
InChIKeyCBPVJGFJQODZHT-GOSISDBHSA-N
XLogP7.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
CID 141415907
methyl 3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 71267034
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-bromophenyl)-1-benzofuran-3-yl]carbamate
CID 71266369
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
methyl 1-[4-[4-[3-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265724
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
CID 153378753
1-(2-fluorophenyl)ethyl N-(1,5-dimethyl-3-phenylpyrazol-4-yl)carbamate
CID 141415936
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
CID 172792984
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate (CID 71267041) is [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is Cc1c(NC(=O)O[C@H](C)c2ccccc2Cl)c(-c2ccc(Br)cc2)nn1COCC[Si](C)(C)C.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
The InChIKey is CBPVJGFJQODZHT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31BrClN3O3Si/c1-17-23(28-25(31)33-18(2)21-8-6-7-9-22(21)27)24(19-10-12-20(26)13-11-19)29-30(17)16-32-14-15-34(3,4)5/h6-13,18H,14-16H2,1-5H3,(H,28,31)/t18-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate has a molecular weight of 564.98 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 71267041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).