3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

C26H22F6N4O7 — CID 162028631

IUPAC3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)O.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O4.C13H11F3N2O3/c1-21-7-11-10(12(19)20)6-18(17-11)8-2-4-9(5-3-8)22-13(14,15)16;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-6H,7H2,1H3,(H,19,20);2-7H,8H2,1H3
InChIKeyYVSLHHOUHBWLPM-UHFFFAOYSA-N
MW616.47 g/mol
LogP5.35
Rot. Bonds10

About 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 162028631) has the molecular formula C26H22F6N4O7 and a molecular weight of 616.47 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID162028631
Molecular FormulaC26H22F6N4O7
Molecular Weight616.47 g/mol
Exact Mass616.14
IUPAC Name3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)O.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O4.C13H11F3N2O3/c1-21-7-11-10(12(19)20)6-18(17-11)8-2-4-9(5-3-8)22-13(14,15)16;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-6H,7H2,1H3,(H,19,20);2-7H,8H2,1H3
InChIKeyYVSLHHOUHBWLPM-UHFFFAOYSA-N
XLogP5.35
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
Ethyl 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211970
Ethyl 1-[4-[1-(4-phenoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211978
Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 13812946
5-ethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 42818248
4-Formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 28811361
1-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 3385030
5-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 10660835
Ethyl 5-Methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 22267666
1-(4-Methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 23437736
ethyl (3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylate
CID 25119363
1-(4-Ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57963766

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 162028631) is 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)O.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O.
What is the InChIKey of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is YVSLHHOUHBWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4.C13H11F3N2O3/c1-21-7-11-10(12(19)20)6-18(17-11)8-2-4-9(5-3-8)22-13(14,15)16;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-6H,7H2,1H3,(H,19,20);2-7H,8H2,1H3.
What are the key properties of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 616.47 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 162028631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).