2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone

C22H18Cl2F3N3O — CID 10928766

IUPAC2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H18Cl2F3N3O/c23-18-7-6-14(10-19(18)24)21-15(11-20(31)29-8-1-2-9-29)13-30(28-21)17-5-3-4-16(12-17)22(25,26)27/h3-7,10,12-13H,1-2,8-9,11H2
InChIKeyADDMBRWHZAABLR-UHFFFAOYSA-N
MW468.31 g/mol
LogP6.03
Rot. Bonds4

About 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone

2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 10928766) has the molecular formula C22H18Cl2F3N3O and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID10928766
Molecular FormulaC22H18Cl2F3N3O
Molecular Weight468.31 g/mol
Exact Mass467.08
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H18Cl2F3N3O/c23-18-7-6-14(10-19(18)24)21-15(11-20(31)29-8-1-2-9-29)13-30(28-21)17-5-3-4-16(12-17)22(25,26)27/h3-7,10,12-13H,1-2,8-9,11H2
InChIKeyADDMBRWHZAABLR-UHFFFAOYSA-N
XLogP6.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone (CID 10928766) is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ADDMBRWHZAABLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O/c23-18-7-6-14(10-19(18)24)21-15(11-20(31)29-8-1-2-9-29)13-30(28-21)17-5-3-4-16(12-17)22(25,26)27/h3-7,10,12-13H,1-2,8-9,11H2.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone?
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 468.31 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 10928766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).