2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one

C19H22FN5OS — CID 7450323

IUPAC2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1/C(C)=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C19H22FN5OS/c1-12-17(23-11-22-12)10-27-9-8-21-13(2)18-14(3)24-25(19(18)26)16-6-4-15(20)5-7-16/h4-7,11,18H,8-10H2,1-3H3,(H,22,23)/b21-13+
InChIKeyLSYWLTYMRPMWPM-FYJGNVAPSA-N
MW387.48 g/mol
LogP3.59
Rot. Bonds7

About 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one (PubChem CID 7450323) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one
PubChem CID7450323
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1/C(C)=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C19H22FN5OS/c1-12-17(23-11-22-12)10-27-9-8-21-13(2)18-14(3)24-25(19(18)26)16-6-4-15(20)5-7-16/h4-7,11,18H,8-10H2,1-3H3,(H,22,23)/b21-13+
InChIKeyLSYWLTYMRPMWPM-FYJGNVAPSA-N
XLogP3.59
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one (CID 7450323) is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)C1/C(C)=N/CCSCc1nc[nH]c1C.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one?
The InChIKey is LSYWLTYMRPMWPM-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-12-17(23-11-22-12)10-27-9-8-21-13(2)18-14(3)24-25(19(18)26)16-6-4-15(20)5-7-16/h4-7,11,18H,8-10H2,1-3H3,(H,22,23)/b21-13+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one has a molecular weight of 387.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one is sourced from PubChem (CID 7450323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).