tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

C23H24BrF2N3O3 — CID 11963294

IUPACtert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H24BrF2N3O3/c1-14-9-21(27-22(30)32-23(2,3)4)28-29(14)12-16-10-17(24)6-8-20(16)31-13-15-5-7-18(25)11-19(15)26/h5-11H,12-13H2,1-4H3,(H,27,28,30)
InChIKeyPOQCVTGPOWMXIZ-UHFFFAOYSA-N
MW508.36 g/mol
LogP6.21
Rot. Bonds6

About tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963294) has the molecular formula C23H24BrF2N3O3 and a molecular weight of 508.36 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963294
Molecular FormulaC23H24BrF2N3O3
Molecular Weight508.36 g/mol
Exact Mass507.10
IUPAC Nametert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H24BrF2N3O3/c1-14-9-21(27-22(30)32-23(2,3)4)28-29(14)12-16-10-17(24)6-8-20(16)31-13-15-5-7-18(25)11-19(15)26/h5-11H,12-13H2,1-4H3,(H,27,28,30)
InChIKeyPOQCVTGPOWMXIZ-UHFFFAOYSA-N
XLogP6.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962968
tert-Butyl (1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)carbamate
CID 11963255
5-Acetamido-1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid
CID 44415953
propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11949421
1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963419
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963420
oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963458
[1-[(5-Bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 68906436
[1-[[5-Chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68909172
[1-[[5-Bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330
[1-[[5-Bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143706
[1-[[5-Bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963294) is tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is POQCVTGPOWMXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N3O3/c1-14-9-21(27-22(30)32-23(2,3)4)28-29(14)12-16-10-17(24)6-8-20(16)31-13-15-5-7-18(25)11-19(15)26/h5-11H,12-13H2,1-4H3,(H,27,28,30).
What are the key properties of tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 508.36 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).