[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

C19H15BrF2N2O4 — CID 69143706

IUPAC[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H15BrF2N2O4/c1-11-6-18(28-19(25)26)23-24(11)9-13-7-14(20)3-5-17(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyVKSMAOUWEBATNL-UHFFFAOYSA-N
MW453.24 g/mol
LogP4.92
Rot. Bonds6

About [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69143706) has the molecular formula C19H15BrF2N2O4 and a molecular weight of 453.24 g/mol. Its IUPAC name is [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69143706
Molecular FormulaC19H15BrF2N2O4
Molecular Weight453.24 g/mol
Exact Mass452.02
IUPAC Name[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H15BrF2N2O4/c1-11-6-18(28-19(25)26)23-24(11)9-13-7-14(20)3-5-17(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyVKSMAOUWEBATNL-UHFFFAOYSA-N
XLogP4.92
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Bromo-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11189804
1-(2-(benzyloxy)-5-bromobenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11235004
1-[[5-Bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[5-Bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281855
1-[[5-Bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11384586
1-[[5-Bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11407950
1-[[5-Bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11476911
1-[[5-Bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 44416198
Sodium 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 44448665
1-[[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-5-bromophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 44416229
propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11949421
tert-butyl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963294

Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69143706) is [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is VKSMAOUWEBATNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O4/c1-11-6-18(28-19(25)26)23-24(11)9-13-7-14(20)3-5-17(13)27-10-12-2-4-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate has a molecular weight of 453.24 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69143706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).