[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate

C18H14BrCl2N3O2 — CID 153378753

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(Cl)cnn1-c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C18H14BrCl2N3O2/c1-11(14-4-2-3-5-15(14)20)26-18(25)23-17-16(21)10-22-24(17)13-8-6-12(19)7-9-13/h2-11H,1H3,(H,23,25)/t11-/m1/s1
InChIKeyMTOFZIVSDKZBLH-LLVKDONJSA-N
MW455.14 g/mol
LogP6.25
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate (PubChem CID 153378753) has the molecular formula C18H14BrCl2N3O2 and a molecular weight of 455.14 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
PubChem CID153378753
Molecular FormulaC18H14BrCl2N3O2
Molecular Weight455.14 g/mol
Exact Mass452.96
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(Cl)cnn1-c1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C18H14BrCl2N3O2/c1-11(14-4-2-3-5-15(14)20)26-18(25)23-17-16(21)10-22-24(17)13-8-6-12(19)7-9-13/h2-11H,1H3,(H,23,25)/t11-/m1/s1
InChIKeyMTOFZIVSDKZBLH-LLVKDONJSA-N
XLogP6.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.14
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-cyanophenyl)-4-methylpyrazol-5-yl]carbamate
CID 90428534
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
1-(2-chlorophenyl)ethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-fluoropyrazol-5-yl]carbamate
CID 151308644
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-bromophenyl)-1-benzofuran-3-yl]carbamate
CID 71266369
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-[5-(methoxymethoxy)-6-methyl-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
CID 175909953
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
1-(4-bromophenyl)-N-(2-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 31777513
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 71267041

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate (CID 153378753) is [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(Cl)cnn1-c1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate?
The InChIKey is MTOFZIVSDKZBLH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2/c1-11(14-4-2-3-5-15(14)20)26-18(25)23-17-16(21)10-22-24(17)13-8-6-12(19)7-9-13/h2-11H,1H3,(H,23,25)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate has a molecular weight of 455.14 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate is sourced from PubChem (CID 153378753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).