N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C22H21F4N3O2 — CID 19400086

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1ccc(Cn2cc(NC(=O)c3cccc(COCC(F)(F)C(F)F)c3)cn2)cc1
InChIInChI=1S/C22H21F4N3O2/c1-15-5-7-16(8-6-15)11-29-12-19(10-27-29)28-20(30)18-4-2-3-17(9-18)13-31-14-22(25,26)21(23)24/h2-10,12,21H,11,13-14H2,1H3,(H,28,30)
InChIKeyIFMZESHDZLQQOJ-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.91
Rot. Bonds9

About N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19400086) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19400086
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1ccc(Cn2cc(NC(=O)c3cccc(COCC(F)(F)C(F)F)c3)cn2)cc1
InChIInChI=1S/C22H21F4N3O2/c1-15-5-7-16(8-6-15)11-29-12-19(10-27-29)28-20(30)18-4-2-3-17(9-18)13-31-14-22(25,26)21(23)24/h2-10,12,21H,11,13-14H2,1H3,(H,28,30)
InChIKeyIFMZESHDZLQQOJ-UHFFFAOYSA-N
XLogP4.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19340299
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284224
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19407721
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
3-(difluoromethoxy)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336243
N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19401967
1-ethyl-N-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 19410736
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19286751

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19400086) is N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is Cc1ccc(Cn2cc(NC(=O)c3cccc(COCC(F)(F)C(F)F)c3)cn2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is IFMZESHDZLQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-15-5-7-16(8-6-15)11-29-12-19(10-27-29)28-20(30)18-4-2-3-17(9-18)13-31-14-22(25,26)21(23)24/h2-10,12,21H,11,13-14H2,1H3,(H,28,30).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 435.42 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19400086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).