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

C21H20F3N3O2 — CID 19284550

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cccc(COCC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-15-5-7-16(8-6-15)12-27-10-9-19(26-27)25-20(28)18-4-2-3-17(11-18)13-29-14-21(22,23)24/h2-11H,12-14H2,1H3,(H,25,26,28)
InChIKeyGXTXZUZNMHKXMP-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.57
Rot. Bonds7

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

N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19284550) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19284550
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cccc(COCC(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H20F3N3O2/c1-15-5-7-16(8-6-15)12-27-10-9-19(26-27)25-20(28)18-4-2-3-17(11-18)13-29-14-21(22,23)24/h2-11H,12-14H2,1H3,(H,25,26,28)
InChIKeyGXTXZUZNMHKXMP-UHFFFAOYSA-N
XLogP4.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19284550) is N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is Cc1ccc(Cn2ccc(NC(=O)c3cccc(COCC(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is GXTXZUZNMHKXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-15-5-7-16(8-6-15)12-27-10-9-19(26-27)25-20(28)18-4-2-3-17(11-18)13-29-14-21(22,23)24/h2-11H,12-14H2,1H3,(H,25,26,28).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 403.40 g/mol, XLogP of 4.57, 7 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-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19284550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).