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

C22H18Cl2F3N3O2 — CID 10885366

IUPAC2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C22H18Cl2F3N3O2/c23-18-5-4-14(10-19(18)24)21-15(11-20(31)29-6-8-32-9-7-29)13-30(28-21)17-3-1-2-16(12-17)22(25,26)27/h1-5,10,12-13H,6-9,11H2
InChIKeyDICTYEORQQPGPF-UHFFFAOYSA-N
MW484.31 g/mol
LogP5.27
Rot. Bonds4

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

2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone (PubChem CID 10885366) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone
PubChem CID10885366
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C22H18Cl2F3N3O2/c23-18-5-4-14(10-19(18)24)21-15(11-20(31)29-6-8-32-9-7-29)13-30(28-21)17-3-1-2-16(12-17)22(25,26)27/h1-5,10,12-13H,6-9,11H2
InChIKeyDICTYEORQQPGPF-UHFFFAOYSA-N
XLogP5.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-morpholin-4-ylethanone?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone (CID 10885366) is 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone is O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone?
The InChIKey is DICTYEORQQPGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O2/c23-18-5-4-14(10-19(18)24)21-15(11-20(31)29-6-8-32-9-7-29)13-30(28-21)17-3-1-2-16(12-17)22(25,26)27/h1-5,10,12-13H,6-9,11H2.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone?
2-[3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 484.31 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-morpholin-4-ylethanone is sourced from PubChem (CID 10885366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).