1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde

C11H2F8N2O — CID 139675255

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H2F8N2O/c12-5-6(13)8(15)10(9(16)7(5)14)21-3(2-22)1-4(20-21)11(17,18)19/h1-2H
InChIKeyNRVWUOKYVMBOCJ-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.40
Rot. Bonds2

About 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde

1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 139675255) has the molecular formula C11H2F8N2O and a molecular weight of 330.13 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID139675255
Molecular FormulaC11H2F8N2O
Molecular Weight330.13 g/mol
Exact Mass330.00
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H2F8N2O/c12-5-6(13)8(15)10(9(16)7(5)14)21-3(2-22)1-4(20-21)11(17,18)19/h1-2H
InChIKeyNRVWUOKYVMBOCJ-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139674906
1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 174914318
1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675203
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139675028
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 175261994
2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carbaldehyde
CID 118848647
2,4,6-trifluoro-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 174731543
4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315667
1-(2,6-difluorophenyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 70791479
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209962
5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 66020948

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 139675255) is 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde is O=Cc1cc(C(F)(F)F)nn1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is NRVWUOKYVMBOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F8N2O/c12-5-6(13)8(15)10(9(16)7(5)14)21-3(2-22)1-4(20-21)11(17,18)19/h1-2H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 330.13 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 139675255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).