N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

C18H12Cl2F3N3O — CID 19407133

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O/c19-14-5-2-6-15(20)13(14)10-26-8-7-16(25-26)24-17(27)11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25,27)
InChIKeyJSMKENCVCKDPIH-UHFFFAOYSA-N
MW414.21 g/mol
LogP5.51
Rot. Bonds4

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 19407133) has the molecular formula C18H12Cl2F3N3O and a molecular weight of 414.21 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID19407133
Molecular FormulaC18H12Cl2F3N3O
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12Cl2F3N3O/c19-14-5-2-6-15(20)13(14)10-26-8-7-16(25-26)24-17(27)11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25,27)
InChIKeyJSMKENCVCKDPIH-UHFFFAOYSA-N
XLogP5.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285210
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[5-(1-benzylpyrazol-3-yl)-1H-pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 167778844
N-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2-methylbenzamide
CID 59547949
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19283768
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19344959
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19398919

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide (CID 19407133) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JSMKENCVCKDPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O/c19-14-5-2-6-15(20)13(14)10-26-8-7-16(25-26)24-17(27)11-3-1-4-12(9-11)18(21,22)23/h1-9H,10H2,(H,24,25,27).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 414.21 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 19407133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).