dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate

C19H21F3N2O4 — CID 102153103

IUPACdimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC
InChIInChI=1S/C19H21F3N2O4/c1-11(2)9-10-24-16(12-5-7-13(8-6-12)19(20,21)22)14(17(25)27-3)15(23-24)18(26)28-4/h5-8,11H,9-10H2,1-4H3
InChIKeyBEJZSHRGUQIEMN-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.19
Rot. Bonds6

About dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate

dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate (PubChem CID 102153103) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate
PubChem CID102153103
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Namedimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC
InChIInChI=1S/C19H21F3N2O4/c1-11(2)9-10-24-16(12-5-7-13(8-6-12)19(20,21)22)14(17(25)27-3)15(23-24)18(26)28-4/h5-8,11H,9-10H2,1-4H3
InChIKeyBEJZSHRGUQIEMN-UHFFFAOYSA-N
XLogP4.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate (CID 102153103) is dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate is COC(=O)c1nn(CCC(C)C)c(-c2ccc(C(F)(F)F)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate?
The InChIKey is BEJZSHRGUQIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-11(2)9-10-24-16(12-5-7-13(8-6-12)19(20,21)22)14(17(25)27-3)15(23-24)18(26)28-4/h5-8,11H,9-10H2,1-4H3.
What are the key properties of dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate?
dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate has a molecular weight of 398.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methylbutyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 102153103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).