[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate

C13H8F6N2O3 — CID 122698891

IUPAC[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1OC(=O)O
InChIInChI=1S/C13H8F6N2O3/c1-21-10(24-11(22)23)8(13(17,18)19)9(20-21)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,22,23)
InChIKeyCRSGJRFEPFSIRY-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.18
Rot. Bonds2

About [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate

[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate (PubChem CID 122698891) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate
PubChem CID122698891
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Name[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1OC(=O)O
InChIInChI=1S/C13H8F6N2O3/c1-21-10(24-11(22)23)8(13(17,18)19)9(20-21)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,22,23)
InChIKeyCRSGJRFEPFSIRY-UHFFFAOYSA-N
XLogP4.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate (CID 122698891) is [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate is Cn1nc(-c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1OC(=O)O.
What is the InChIKey of [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate?
The InChIKey is CRSGJRFEPFSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O3/c1-21-10(24-11(22)23)8(13(17,18)19)9(20-21)6-2-4-7(5-3-6)12(14,15)16/h2-5H,1H3,(H,22,23).
What are the key properties of [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate?
[1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate has a molecular weight of 354.21 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 122698891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).