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

C20H16BrF3N2O4 — CID 69144138

IUPAC[1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16BrF3N2O4/c1-12-8-18(30-19(27)28)25-26(12)10-14-9-16(21)6-7-17(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyNPFZHEKRRFRGRG-UHFFFAOYSA-N
MW485.26 g/mol
LogP5.66
Rot. Bonds6

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

[1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69144138) has the molecular formula C20H16BrF3N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69144138
Molecular FormulaC20H16BrF3N2O4
Molecular Weight485.26 g/mol
Exact Mass484.02
IUPAC Name[1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16BrF3N2O4/c1-12-8-18(30-19(27)28)25-26(12)10-14-9-16(21)6-7-17(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyNPFZHEKRRFRGRG-UHFFFAOYSA-N
XLogP5.66
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 55.66
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-[[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
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
Ethyl 1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 57875632
5-(3-Bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole
CID 67110843
2-{3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-1-yl}ethanol
CID 67111088
(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 67111295
2-{3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-pyrazol-1-yl}-1-(tert-butyldimethylsilyloxy)ethane
CID 67112149

Frequently Asked Questions

What is the IUPAC name of [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69144138) is [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is NPFZHEKRRFRGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4/c1-12-8-18(30-19(27)28)25-26(12)10-14-9-16(21)6-7-17(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28).
What are the key properties of [1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate has a molecular weight of 485.26 g/mol, XLogP of 5.66, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69144138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).