[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

C6H5F3N2O3 — CID 67020523

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
SMILESCn1cc(OC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c1-11-2-3(14-5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyQVGDNTQKBLRPBS-UHFFFAOYSA-N
MW210.11 g/mol
LogP1.50
Rot. Bonds1

About [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (PubChem CID 67020523) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
PubChem CID67020523
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
SMILESCn1cc(OC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O3/c1-11-2-3(14-5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKeyQVGDNTQKBLRPBS-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
CID 68787226
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[3-(4-methylphenyl)thiophen-2-yl]carbamate
CID 66700161
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] N-[2-(4-methylsulfonylphenyl)phenyl]carbamate
CID 69196450
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
(5-methyl-1,2-oxazol-3-yl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 162543139
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole;ethane
CID 177147966
1-methyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 75480753
carbonic acid;4-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 87377838
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 148767484
2,3-dichloro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxyaniline
CID 67817650
N-[(4-ethylcyclohexyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48861592
ethane;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 156863648

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate (CID 67020523) is [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is Cn1cc(OC(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
The InChIKey is QVGDNTQKBLRPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c1-11-2-3(14-5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13).
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate?
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate has a molecular weight of 210.11 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 67020523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).