3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide

C22H20ClF3N4O2 — CID 55520113

IUPAC3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClF3N4O2/c1-13-10-20(30(29-13)19-11-16(22(24,25)26)8-9-17(19)23)28-21(32)12-18(27-14(2)31)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNXNXMHIMDFTITP-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.06
Rot. Bonds6

About 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide

3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide (PubChem CID 55520113) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
PubChem CID55520113
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H20ClF3N4O2/c1-13-10-20(30(29-13)19-11-16(22(24,25)26)8-9-17(19)23)28-21(32)12-18(27-14(2)31)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNXNXMHIMDFTITP-UHFFFAOYSA-N
XLogP5.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 78837959
3-acetamido-3-(4-chlorophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 55493282
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 55668477
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 55871616
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-propan-2-ylsulfonylbenzamide
CID 112822149
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 112814363
[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 42961327
methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 71685534
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2328097
3-acetamido-3-(4-chlorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55520210
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2470701

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide?
The IUPAC name of 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide (CID 55520113) is 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide.
What is the SMILES notation for 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide?
The canonical SMILES for 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide is CC(=O)NC(CC(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide?
The InChIKey is NXNXMHIMDFTITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-13-10-20(30(29-13)19-11-16(22(24,25)26)8-9-17(19)23)28-21(32)12-18(27-14(2)31)15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide?
3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide has a molecular weight of 464.88 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 55520113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).