[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate

C21H17BrN4O2 — CID 71265555

IUPAC[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nn2cccnc12)c1ccccc1
InChIInChI=1S/C21H17BrN4O2/c1-14(15-6-3-2-4-7-15)28-21(27)24-19-18(16-8-10-17(22)11-9-16)25-26-13-5-12-23-20(19)26/h2-14H,1H3,(H,24,27)/t14-/m1/s1
InChIKeyIKPFRFLOOAMISG-CQSZACIVSA-N
MW437.30 g/mol
LogP5.47
Rot. Bonds4

About [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate

[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate (PubChem CID 71265555) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
PubChem CID71265555
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nn2cccnc12)c1ccccc1
InChIInChI=1S/C21H17BrN4O2/c1-14(15-6-3-2-4-7-15)28-21(27)24-19-18(16-8-10-17(22)11-9-16)25-26-13-5-12-23-20(19)26/h2-14H,1H3,(H,24,27)/t14-/m1/s1
InChIKeyIKPFRFLOOAMISG-CQSZACIVSA-N
XLogP5.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
methyl 1-[4-[4-[5-methyl-3-(1-phenylethoxycarbonylamino)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 123205716
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
CID 78057685
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
CID 78057666
1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057625
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
4-bromobenzoyl chloride;(2E)-2-[(4-bromophenyl)-chloromethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-ethoxymethylidene]-3-oxobutanenitrile;(2E)-2-[(4-bromophenyl)-hydroxymethylidene]-3-oxobutanenitrile;2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;diazene;ethyl 5-amino-3-(4-bromophenyl)-2H-pyrrole-4-carboxylate;ethyl 2-cyanoacetate;molecular hydrogen;[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate;phosphoryl trichloride;1,1,3-triethoxybutane
CID 158174668
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate (CID 71265555) is [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nn2cccnc12)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
The InChIKey is IKPFRFLOOAMISG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-14(15-6-3-2-4-7-15)28-21(27)24-19-18(16-8-10-17(22)11-9-16)25-26-13-5-12-23-20(19)26/h2-14H,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate?
[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate has a molecular weight of 437.30 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate is sourced from PubChem (CID 71265555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).