3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide

C12H14F4N4O5 — CID 162250652

IUPAC3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide
SMILESCn1cc(C(=O)O)c(C(F)F)n1.Cn1cc(C=O)c(C(F)F)n1.OO
InChIInChI=1S/C6H6F2N2O2.C6H6F2N2O.H2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8;1-10-2-4(3-11)5(9-10)6(7)8;1-2/h2,5H,1H3,(H,11,12);2-3,6H,1H3;1-2H
InChIKeyZXYFNQSPTHFJAF-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.24
Rot. Bonds4

About 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide

3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide (PubChem CID 162250652) has the molecular formula C12H14F4N4O5 and a molecular weight of 370.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide
PubChem CID162250652
Molecular FormulaC12H14F4N4O5
Molecular Weight370.26 g/mol
Exact Mass370.09
IUPAC Name3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide
SMILESCn1cc(C(=O)O)c(C(F)F)n1.Cn1cc(C=O)c(C(F)F)n1.OO
InChIInChI=1S/C6H6F2N2O2.C6H6F2N2O.H2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8;1-10-2-4(3-11)5(9-10)6(7)8;1-2/h2,5H,1H3,(H,11,12);2-3,6H,1H3;1-2H
InChIKeyZXYFNQSPTHFJAF-UHFFFAOYSA-N
XLogP2.24
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide (CID 162250652) is 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide is Cn1cc(C(=O)O)c(C(F)F)n1.Cn1cc(C=O)c(C(F)F)n1.OO.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide?
The InChIKey is ZXYFNQSPTHFJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2.C6H6F2N2O.H2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8;1-10-2-4(3-11)5(9-10)6(7)8;1-2/h2,5H,1H3,(H,11,12);2-3,6H,1H3;1-2H.
What are the key properties of 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide?
3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide has a molecular weight of 370.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;hydrogen peroxide is sourced from PubChem (CID 162250652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).