3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile

C18H15F12N5O3 — CID 161477899

IUPAC3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N.Cc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C=O
InChIInChI=1S/C9H7F6N3O.C9H8F6N2O2/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13;1-4-5(3-18)17(2)16-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3;3,7H,1-2H3
InChIKeyWDYPTUVEHXXRDA-UHFFFAOYSA-N
MW577.33 g/mol
LogP4.89
Rot. Bonds7

About 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile

3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile (PubChem CID 161477899) has the molecular formula C18H15F12N5O3 and a molecular weight of 577.33 g/mol. Its IUPAC name is 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
PubChem CID161477899
Molecular FormulaC18H15F12N5O3
Molecular Weight577.33 g/mol
Exact Mass577.10
IUPAC Name3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
SMILESCc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N.Cc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C=O
InChIInChI=1S/C9H7F6N3O.C9H8F6N2O2/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13;1-4-5(3-18)17(2)16-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3;3,7H,1-2H3
InChIKeyWDYPTUVEHXXRDA-UHFFFAOYSA-N
XLogP4.89
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.33
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
CID 161477900
5-fluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole
CID 142448860
2-cyano-N-cyclopropyl-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazol-5-yl]-1,2-oxazol-5-yl]-N-methylthiophene-3-carboxamide
CID 161338264
4-chloro-1,3-dimethylpyrazole-5-carbaldehyde
CID 50896588
4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile
CID 153404366
5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
CID 83908379
2-chloro-N-(1-cyanocyclopropyl)-5-[3-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]thiophene-3-carboxamide
CID 142448843
2,3-dichloro-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1,2,3,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 129305898
4-chloro-5-(3-fluorophenyl)-2-methylpyrazole-3-carbaldehyde
CID 83912392
4-chloro-2-methyl-5-(3-methylphenyl)pyrazole-3-carbaldehyde
CID 83911945
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[1,4-dimethyl-3-(1,1,2-trifluoropropoxy)pyrazol-5-yl]pyrazol-4-yl]-3-fluorobenzamide
CID 129283658
1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
CID 169129319

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The IUPAC name of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile (CID 161477899) is 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The canonical SMILES for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile is Cc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C#N.Cc1c(OC(F)(F)C(F)C(F)(F)F)nn(C)c1C=O.
What is the InChIKey of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
The InChIKey is WDYPTUVEHXXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O.C9H8F6N2O2/c1-4-5(3-16)18(2)17-6(4)19-9(14,15)7(10)8(11,12)13;1-4-5(3-18)17(2)16-6(4)19-9(14,15)7(10)8(11,12)13/h7H,1-2H3;3,7H,1-2H3.
What are the key properties of 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile?
3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile has a molecular weight of 577.33 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile is sourced from PubChem (CID 161477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).