[1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

C19H15BrF2N2O4 — CID 69144148

IUPAC[1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C19H15BrF2N2O4/c1-11-7-18(28-19(25)26)23-24(11)9-12-8-13(20)5-6-17(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyPTGHNIQQKOXVGT-UHFFFAOYSA-N
MW453.24 g/mol
LogP4.92
Rot. Bonds6

About [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

[1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69144148) has the molecular formula C19H15BrF2N2O4 and a molecular weight of 453.24 g/mol. Its IUPAC name is [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69144148
Molecular FormulaC19H15BrF2N2O4
Molecular Weight453.24 g/mol
Exact Mass452.02
IUPAC Name[1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C19H15BrF2N2O4/c1-11-7-18(28-19(25)26)23-24(11)9-12-8-13(20)5-6-17(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyPTGHNIQQKOXVGT-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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Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69144148) is [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F.
What is the InChIKey of [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is PTGHNIQQKOXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O4/c1-11-7-18(28-19(25)26)23-24(11)9-12-8-13(20)5-6-17(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of [1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[[5-bromo-2-[(2,6-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-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69144148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).