1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C25H18Cl2F3N3O2 — CID 46119109

IUPAC1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C25H18Cl2F3N3O2/c1-35-19-7-3-5-16(11-19)22-13-23(33(32-22)18-8-9-20(26)21(27)12-18)24(34)31-14-15-4-2-6-17(10-15)25(28,29)30/h2-13H,14H2,1H3,(H,31,34)
InChIKeyYNBKULWBYAOLFE-UHFFFAOYSA-N
MW520.34 g/mol
LogP6.80
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 46119109) has the molecular formula C25H18Cl2F3N3O2 and a molecular weight of 520.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID46119109
Molecular FormulaC25H18Cl2F3N3O2
Molecular Weight520.34 g/mol
Exact Mass519.07
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C25H18Cl2F3N3O2/c1-35-19-7-3-5-16(11-19)22-13-23(33(32-22)18-8-9-20(26)21(27)12-18)24(34)31-14-15-4-2-6-17(10-15)25(28,29)30/h2-13H,14H2,1H3,(H,31,34)
InChIKeyYNBKULWBYAOLFE-UHFFFAOYSA-N
XLogP6.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 46119109) is 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is YNBKULWBYAOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O2/c1-35-19-7-3-5-16(11-19)22-13-23(33(32-22)18-8-9-20(26)21(27)12-18)24(34)31-14-15-4-2-6-17(10-15)25(28,29)30/h2-13H,14H2,1H3,(H,31,34).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 520.34 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46119109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).