benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C29H27F3N2O2 — CID 11752231

IUPACbenzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCc1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c(C(=O)OCc3ccccc3)c2C(C)C)cc1C
InChIInChI=1S/C29H27F3N2O2/c1-18(2)27-25(28(35)36-17-21-8-6-5-7-9-21)26(22-11-13-23(14-12-22)29(30,31)32)33-34(27)24-15-10-19(3)20(4)16-24/h5-16,18H,17H2,1-4H3
InChIKeyVGXMJDVXMWGNAA-UHFFFAOYSA-N
MW492.54 g/mol
LogP7.66
Rot. Bonds6

About benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 11752231) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID11752231
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Namebenzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCc1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c(C(=O)OCc3ccccc3)c2C(C)C)cc1C
InChIInChI=1S/C29H27F3N2O2/c1-18(2)27-25(28(35)36-17-21-8-6-5-7-9-21)26(22-11-13-23(14-12-22)29(30,31)32)33-34(27)24-15-10-19(3)20(4)16-24/h5-16,18H,17H2,1-4H3
InChIKeyVGXMJDVXMWGNAA-UHFFFAOYSA-N
XLogP7.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 11752231) is benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is Cc1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c(C(=O)OCc3ccccc3)c2C(C)C)cc1C.
What is the InChIKey of benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is VGXMJDVXMWGNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c1-18(2)27-25(28(35)36-17-21-8-6-5-7-9-21)26(22-11-13-23(14-12-22)29(30,31)32)33-34(27)24-15-10-19(3)20(4)16-24/h5-16,18H,17H2,1-4H3.
What are the key properties of benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3,4-dimethylphenyl)-5-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 11752231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).