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

C25H20F6N4O5 — CID 160870841

IUPACmethyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1C.Cc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O3.C12H9F3N2O2/c1-8-11(12(19)20-2)7-18(17-8)9-3-5-10(6-4-9)21-13(14,15)16;1-8-9(7-18)6-17(16-8)10-2-4-11(5-3-10)19-12(13,14)15/h3-7H,1-2H3;2-7H,1H3
InChIKeySLSRICUNZRETLM-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.76
Rot. Bonds6

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

methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (PubChem CID 160870841) has the molecular formula C25H20F6N4O5 and a molecular weight of 570.45 g/mol. Its IUPAC name is methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namemethyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
PubChem CID160870841
Molecular FormulaC25H20F6N4O5
Molecular Weight570.45 g/mol
Exact Mass570.13
IUPAC Namemethyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
SMILESCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1C.Cc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O
InChIInChI=1S/C13H11F3N2O3.C12H9F3N2O2/c1-8-11(12(19)20-2)7-18(17-8)9-3-5-10(6-4-9)21-13(14,15)16;1-8-9(7-18)6-17(16-8)10-2-4-11(5-3-10)19-12(13,14)15/h3-7H,1-2H3;2-7H,1H3
InChIKeySLSRICUNZRETLM-UHFFFAOYSA-N
XLogP5.76
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
[4-(4-fluorophenyl)piperazino][1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanone
CID 2812819
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
5-Methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester
CID 850682
3-[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]-4(1H)-pyridazinone
CID 1479692
tert-butyl 4-[4-(ethoxycarbonyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 16020033
1-(4-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327058
Ethyl 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 4092364
1-(4-fluorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 33949844
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-[4-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211972

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde (CID 160870841) is methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is COC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1C.Cc1nn(-c2ccc(OC(F)(F)F)cc2)cc1C=O.
What is the InChIKey of methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is SLSRICUNZRETLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3.C12H9F3N2O2/c1-8-11(12(19)20-2)7-18(17-8)9-3-5-10(6-4-9)21-13(14,15)16;1-8-9(7-18)6-17(16-8)10-2-4-11(5-3-10)19-12(13,14)15/h3-7H,1-2H3;2-7H,1H3.
What are the key properties of methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde?
methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 570.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 160870841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).