5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane

C14H18Cl2F4N4O3 — CID 161150271

IUPAC5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
SMILESC.C.Cn1nc(C(F)F)c(C(=O)O)c1Cl.Cn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C6H5ClF2N2O2.C6H5ClF2N2O.2CH4/c1-11-4(7)2(6(12)13)3(10-11)5(8)9;1-11-5(7)3(2-12)4(10-11)6(8)9;;/h5H,1H3,(H,12,13);2,6H,1H3;2*1H4
InChIKeyUOOXHTIYQBTZAC-UHFFFAOYSA-N
MW437.22 g/mol
LogP4.81
Rot. Bonds4

About 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane

5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane (PubChem CID 161150271) has the molecular formula C14H18Cl2F4N4O3 and a molecular weight of 437.22 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
PubChem CID161150271
Molecular FormulaC14H18Cl2F4N4O3
Molecular Weight437.22 g/mol
Exact Mass436.07
IUPAC Name5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane
SMILESC.C.Cn1nc(C(F)F)c(C(=O)O)c1Cl.Cn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C6H5ClF2N2O2.C6H5ClF2N2O.2CH4/c1-11-4(7)2(6(12)13)3(10-11)5(8)9;1-11-5(7)3(2-12)4(10-11)6(8)9;;/h5H,1H3,(H,12,13);2,6H,1H3;2*1H4
InChIKeyUOOXHTIYQBTZAC-UHFFFAOYSA-N
XLogP4.81
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane (CID 161150271) is 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane is C.C.Cn1nc(C(F)F)c(C(=O)O)c1Cl.Cn1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane?
The InChIKey is UOOXHTIYQBTZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O2.C6H5ClF2N2O.2CH4/c1-11-4(7)2(6(12)13)3(10-11)5(8)9;1-11-5(7)3(2-12)4(10-11)6(8)9;;/h5H,1H3,(H,12,13);2,6H,1H3;2*1H4.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane?
5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane has a molecular weight of 437.22 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde;5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid;methane is sourced from PubChem (CID 161150271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).