N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C21H20F3N3O3 — CID 117076402

IUPACN-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)CCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O.C2HF3O2/c1-14-18(13-20-22-14)16-8-10-17(11-9-16)21-19(23)12-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8-11,13H,7,12H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyCQZMVKSVFGSSSA-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.59
Rot. Bonds5

About N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 117076402) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID117076402
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc(NC(=O)CCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3O.C2HF3O2/c1-14-18(13-20-22-14)16-8-10-17(11-9-16)21-19(23)12-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8-11,13H,7,12H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyCQZMVKSVFGSSSA-UHFFFAOYSA-N
XLogP4.59
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 117076402) is N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1ccc(NC(=O)CCc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CQZMVKSVFGSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C2HF3O2/c1-14-18(13-20-22-14)16-8-10-17(11-9-16)21-19(23)12-7-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,8-11,13H,7,12H2,1H3,(H,20,22)(H,21,23);(H,6,7).
What are the key properties of N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).