methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

C13H8F6N2O3 — CID 2738975

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C13H8F6N2O3/c1-24-11(23)9-5-10(22)21(20-9)8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-5,20H,1H3
InChIKeyIPBHTKVIPYKSLL-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 2738975) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID2738975
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C13H8F6N2O3/c1-24-11(23)9-5-10(22)21(20-9)8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-5,20H,1H3
InChIKeyIPBHTKVIPYKSLL-UHFFFAOYSA-N
XLogP2.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584
methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
2-[4-methyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168296002
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 2738974
5-Hydroxy-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid
CID 66855797
3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 67362896
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate
CID 118865541
methyl 5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 2748711
methyl 1-(4-fluorophenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 1490785
methyl 4-[[3,5-bis(trifluoromethyl)phenyl]diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 2739881
Ethyl 1-(4-fluorophenyl)-5-hydroxy-4-methyl-1H-pyrazole-3-carboxylate
CID 46257789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate (CID 2738975) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is IPBHTKVIPYKSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O3/c1-24-11(23)9-5-10(22)21(20-9)8-3-6(12(14,15)16)2-7(4-8)13(17,18)19/h2-5,20H,1H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 354.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2738975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).