2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide

C21H15Cl2F6N3O — CID 10874890

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2F6N3O/c1-31(2)18(33)6-12-10-32(30-19(12)11-3-4-16(22)17(23)5-11)15-8-13(20(24,25)26)7-14(9-15)21(27,28)29/h3-5,7-10H,6H2,1-2H3
InChIKeyCGVWKKHSFHMZGL-UHFFFAOYSA-N
MW510.27 g/mol
LogP6.51
Rot. Bonds4

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide

2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide (PubChem CID 10874890) has the molecular formula C21H15Cl2F6N3O and a molecular weight of 510.27 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
PubChem CID10874890
Molecular FormulaC21H15Cl2F6N3O
Molecular Weight510.27 g/mol
Exact Mass509.05
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2F6N3O/c1-31(2)18(33)6-12-10-32(30-19(12)11-3-4-16(22)17(23)5-11)15-8-13(20(24,25)26)7-14(9-15)21(27,28)29/h3-5,7-10H,6H2,1-2H3
InChIKeyCGVWKKHSFHMZGL-UHFFFAOYSA-N
XLogP6.51
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.27
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide (CID 10874890) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide?
The InChIKey is CGVWKKHSFHMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F6N3O/c1-31(2)18(33)6-12-10-32(30-19(12)11-3-4-16(22)17(23)5-11)15-8-13(20(24,25)26)7-14(9-15)21(27,28)29/h3-5,7-10H,6H2,1-2H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide?
2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide has a molecular weight of 510.27 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)pyrazol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 10874890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).