methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate

C13H11F3N2O2 — CID 135064092

IUPACmethyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(F)(F)F)c1C
InChIInChI=1S/C13H11F3N2O2/c1-8-10(12(19)20-2)17-18(11(8)13(14,15)16)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyNMQCZEBGSCOFDP-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.99
Rot. Bonds2

About methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate

methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 135064092) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID135064092
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(F)(F)F)c1C
InChIInChI=1S/C13H11F3N2O2/c1-8-10(12(19)20-2)17-18(11(8)13(14,15)16)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyNMQCZEBGSCOFDP-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate (CID 135064092) is methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(C(F)(F)F)c1C.
What is the InChIKey of methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is NMQCZEBGSCOFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-10(12(19)20-2)17-18(11(8)13(14,15)16)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate?
methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 135064092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).