N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C23H23F4N3O2 — CID 19282454

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C23H23F4N3O2/c1-15-20(16(2)30(29-15)19-9-4-3-5-10-19)12-28-21(31)18-8-6-7-17(11-18)13-32-14-23(26,27)22(24)25/h3-11,22H,12-14H2,1-2H3,(H,28,31)
InChIKeyOLGGPAYORJVBLS-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.84
Rot. Bonds9

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19282454) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19282454
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C23H23F4N3O2/c1-15-20(16(2)30(29-15)19-9-4-3-5-10-19)12-28-21(31)18-8-6-7-17(11-18)13-32-14-23(26,27)22(24)25/h3-11,22H,12-14H2,1-2H3,(H,28,31)
InChIKeyOLGGPAYORJVBLS-UHFFFAOYSA-N
XLogP4.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.84
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

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
1-(3-(aminomethyl)phenyl)-N-(5-(ethoxy(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665520
1-(3-(aminomethyl)phenyl)-N-(3-(phenyl(propoxy)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665753
1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(methoxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126666045
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
1-(3-(aminomethyl)phenyl)-N-(3-(isobutoxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356257
1-(3-(aminomethyl)phenyl)-N-(3-(ethoxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356270
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328821
1-(3-(aminomethyl)phenyl)-N-(3-(butoxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356140

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19282454) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is OLGGPAYORJVBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-15-20(16(2)30(29-15)19-9-4-3-5-10-19)12-28-21(31)18-8-6-7-17(11-18)13-32-14-23(26,27)22(24)25/h3-11,22H,12-14H2,1-2H3,(H,28,31).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 449.45 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).