3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C27H24F6N4O7 — CID 160763748

IUPAC3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C14H13F3N2O4.C13H11F3N2O3/c1-21-8-12-11(13(20)22-2)7-19(18-12)9-3-5-10(6-4-9)23-14(15,16)17;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h3-7H,8H2,1-2H3;2-7H,8H2,1H3
InChIKeyRYKIFNCFPKXRMG-UHFFFAOYSA-N
MW630.50 g/mol
LogP5.43
Rot. Bonds10

About 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 160763748) has the molecular formula C27H24F6N4O7 and a molecular weight of 630.50 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID160763748
Molecular FormulaC27H24F6N4O7
Molecular Weight630.50 g/mol
Exact Mass630.15
IUPAC Name3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C14H13F3N2O4.C13H11F3N2O3/c1-21-8-12-11(13(20)22-2)7-19(18-12)9-3-5-10(6-4-9)23-14(15,16)17;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h3-7H,8H2,1-2H3;2-7H,8H2,1H3
InChIKeyRYKIFNCFPKXRMG-UHFFFAOYSA-N
XLogP5.43
TPSA115.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 4092364
Ethyl 1-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211955
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-[1-(3-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211988
Ethyl 1-[4-[1-(3,4-dimethoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132212036
Ethyl 1-[4-[4-(3-methoxyphenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132212050
1-(4-Methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde
CID 2779735
ethyl 1-(4-methoxyphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylate
CID 17947885
Ethyl 1-(4-methoxyphenyl)-3-(2-methylpropyl)pyrazole-4-carboxylate
CID 134142814
Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 13812946

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 160763748) is 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)OC.COCc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O.
What is the InChIKey of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is RYKIFNCFPKXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4.C13H11F3N2O3/c1-21-8-12-11(13(20)22-2)7-19(18-12)9-3-5-10(6-4-9)23-14(15,16)17;1-20-8-12-9(7-19)6-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h3-7H,8H2,1-2H3;2-7H,8H2,1H3.
What are the key properties of 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 630.50 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 160763748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).