N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C20H16Cl2F3N3O2 — CID 19407248

IUPACN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C20H16Cl2F3N3O2/c21-16-6-4-13(5-7-16)9-28-10-17(22)18(27-28)26-19(29)15-3-1-2-14(8-15)11-30-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,26,27,29)
InChIKeyURGDKRYLSBHAQH-UHFFFAOYSA-N
MW458.27 g/mol
LogP5.57
Rot. Bonds7

About N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19407248) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19407248
Molecular FormulaC20H16Cl2F3N3O2
Molecular Weight458.27 g/mol
Exact Mass457.06
IUPAC NameN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C20H16Cl2F3N3O2/c21-16-6-4-13(5-7-16)9-28-10-17(22)18(27-28)26-19(29)15-3-1-2-14(8-15)11-30-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,26,27,29)
InChIKeyURGDKRYLSBHAQH-UHFFFAOYSA-N
XLogP5.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284224
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19287273
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19398919
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19401112
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19396864
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19398768
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19401125
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19394542

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19407248) is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is URGDKRYLSBHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c21-16-6-4-13(5-7-16)9-28-10-17(22)18(27-28)26-19(29)15-3-1-2-14(8-15)11-30-12-20(23,24)25/h1-8,10H,9,11-12H2,(H,26,27,29).
What are the key properties of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 458.27 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19407248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).