N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide

C23H18F3N3O3 — CID 141462200

IUPACN-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(NC(C)=O)cc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3/c1-14(30)3-12-22(32)21-13-20(16-4-8-18(9-5-16)27-15(2)31)28-29(21)19-10-6-17(7-11-19)23(24,25)26/h3-13H,1-2H3,(H,27,31)/b12-3-
InChIKeyYMFITCDCIYPCOO-BASWHVEKSA-N
MW441.41 g/mol
LogP4.84
Rot. Bonds6

About N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide

N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide (PubChem CID 141462200) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide
PubChem CID141462200
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC NameN-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(NC(C)=O)cc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O3/c1-14(30)3-12-22(32)21-13-20(16-4-8-18(9-5-16)27-15(2)31)28-29(21)19-10-6-17(7-11-19)23(24,25)26/h3-13H,1-2H3,(H,27,31)/b12-3-
InChIKeyYMFITCDCIYPCOO-BASWHVEKSA-N
XLogP4.84
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide (CID 141462200) is N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide is CC(=O)/C=C\C(=O)c1cc(-c2ccc(NC(C)=O)cc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide?
The InChIKey is YMFITCDCIYPCOO-BASWHVEKSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-14(30)3-12-22(32)21-13-20(16-4-8-18(9-5-16)27-15(2)31)28-29(21)19-10-6-17(7-11-19)23(24,25)26/h3-13H,1-2H3,(H,27,31)/b12-3-.
What are the key properties of N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide?
N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide has a molecular weight of 441.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 141462200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).