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

C19H14ClF4N3O2 — CID 19402974

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H14ClF4N3O2/c20-16-9-14(21)5-4-13(16)10-27-7-6-17(26-27)25-18(28)12-2-1-3-15(8-12)29-11-19(22,23)24/h1-9H,10-11H2,(H,25,26,28)
InChIKeyZLGDWDJFPXVBSA-UHFFFAOYSA-N
MW427.79 g/mol
LogP4.92
Rot. Bonds6

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 19402974) has the molecular formula C19H14ClF4N3O2 and a molecular weight of 427.79 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID19402974
Molecular FormulaC19H14ClF4N3O2
Molecular Weight427.79 g/mol
Exact Mass427.07
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C19H14ClF4N3O2/c20-16-9-14(21)5-4-13(16)10-27-7-6-17(26-27)25-18(28)12-2-1-3-15(8-12)29-11-19(22,23)24/h1-9H,10-11H2,(H,25,26,28)
InChIKeyZLGDWDJFPXVBSA-UHFFFAOYSA-N
XLogP4.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19285151
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19283768
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19402873
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19403194
3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403014
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265556
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403024
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19396864
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxybenzamide
CID 19402880
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285210
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide (CID 19402974) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is ZLGDWDJFPXVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2/c20-16-9-14(21)5-4-13(16)10-27-7-6-17(26-27)25-18(28)12-2-1-3-15(8-12)29-11-19(22,23)24/h1-9H,10-11H2,(H,25,26,28).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 427.79 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 19402974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).