N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H27ClF3N3O3S — CID 139656461

IUPACN-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOC1(CCCSC)CN(CC(=O)N(C(C)=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF3N3O3S/c1-17(33)32(21-11-7-19(8-12-21)25(27,28)29)22(34)15-31-16-24(35-2,13-4-14-36-3)23(30-31)18-5-9-20(26)10-6-18/h5-12H,4,13-16H2,1-3H3
InChIKeyIFOQXLAKECALEH-UHFFFAOYSA-N
MW542.02 g/mol
LogP5.49
Rot. Bonds9

About N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 139656461) has the molecular formula C25H27ClF3N3O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID139656461
Molecular FormulaC25H27ClF3N3O3S
Molecular Weight542.02 g/mol
Exact Mass541.14
IUPAC NameN-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOC1(CCCSC)CN(CC(=O)N(C(C)=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF3N3O3S/c1-17(33)32(21-11-7-19(8-12-21)25(27,28)29)22(34)15-31-16-24(35-2,13-4-14-36-3)23(30-31)18-5-9-20(26)10-6-18/h5-12H,4,13-16H2,1-3H3
InChIKeyIFOQXLAKECALEH-UHFFFAOYSA-N
XLogP5.49
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 139656461) is N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is COC1(CCCSC)CN(CC(=O)N(C(C)=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IFOQXLAKECALEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3S/c1-17(33)32(21-11-7-19(8-12-21)25(27,28)29)22(34)15-31-16-24(35-2,13-4-14-36-3)23(30-31)18-5-9-20(26)10-6-18/h5-12H,4,13-16H2,1-3H3.
What are the key properties of N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 542.02 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139656461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).