methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C23H21F4N3O3 — CID 60596692

IUPACmethyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1C
InChIInChI=1S/C23H21F4N3O3/c1-13-18(9-11-21(31)33-3)14(2)30(29-13)17-7-4-15(5-8-17)22(32)28-16-6-10-20(24)19(12-16)23(25,26)27/h4-8,10,12H,9,11H2,1-3H3,(H,28,32)
InChIKeyXYGSEAUWBZXLQN-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.00
Rot. Bonds6

About methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 60596692) has the molecular formula C23H21F4N3O3 and a molecular weight of 463.43 g/mol. Its IUPAC name is methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID60596692
Molecular FormulaC23H21F4N3O3
Molecular Weight463.43 g/mol
Exact Mass463.15
IUPAC Namemethyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1C
InChIInChI=1S/C23H21F4N3O3/c1-13-18(9-11-21(31)33-3)14(2)30(29-13)17-7-4-15(5-8-17)22(32)28-16-6-10-20(24)19(12-16)23(25,26)27/h4-8,10,12H,9,11H2,1-3H3,(H,28,32)
InChIKeyXYGSEAUWBZXLQN-UHFFFAOYSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 60596692) is methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is XYGSEAUWBZXLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3/c1-13-18(9-11-21(31)33-3)14(2)30(29-13)17-7-4-15(5-8-17)22(32)28-16-6-10-20(24)19(12-16)23(25,26)27/h4-8,10,12H,9,11H2,1-3H3,(H,28,32).
What are the key properties of methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 463.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 60596692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).