methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate

C26H26F3N3O3S — CID 59516100

IUPACmethyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-3-14-36-24-21(15-30-32(24)19-10-8-17(9-11-19)25(34)35-2)23(33)31-13-12-18(16-31)20-6-4-5-7-22(20)26(27,28)29/h4-11,15,18H,3,12-14,16H2,1-2H3
InChIKeyZNVBEGJWZHPBFZ-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.81
Rot. Bonds7

About methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate

methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate (PubChem CID 59516100) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate
PubChem CID59516100
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC Namemethyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate
SMILESCCCSc1c(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)cnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H26F3N3O3S/c1-3-14-36-24-21(15-30-32(24)19-10-8-17(9-11-19)25(34)35-2)23(33)31-13-12-18(16-31)20-6-4-5-7-22(20)26(27,28)29/h4-11,15,18H,3,12-14,16H2,1-2H3
InChIKeyZNVBEGJWZHPBFZ-UHFFFAOYSA-N
XLogP5.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate (CID 59516100) is methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate is CCCSc1c(C(=O)N2CCC(c3ccccc3C(F)(F)F)C2)cnn1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate?
The InChIKey is ZNVBEGJWZHPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-3-14-36-24-21(15-30-32(24)19-10-8-17(9-11-19)25(34)35-2)23(33)31-13-12-18(16-31)20-6-4-5-7-22(20)26(27,28)29/h4-11,15,18H,3,12-14,16H2,1-2H3.
What are the key properties of methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate?
methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate has a molecular weight of 517.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-propylsulfanyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 59516100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).