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

C22H29N5O2S — CID 135727966

IUPAC2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C22H29N5O2S/c1-5-6-19-21(16(3)23-11-12-30-13-20-15(2)24-14-25-20)22(28)27(26-19)17-7-9-18(29-4)10-8-17/h7-10,14,26H,5-6,11-13H2,1-4H3,(H,24,25)/b23-16+
InChIKeyIWSITAQMENBVNE-XQNSMLJCSA-N
MW427.57 g/mol
LogP3.90
Rot. Bonds10

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

2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135727966) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135727966
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCSCc1nc[nH]c1C
InChIInChI=1S/C22H29N5O2S/c1-5-6-19-21(16(3)23-11-12-30-13-20-15(2)24-14-25-20)22(28)27(26-19)17-7-9-18(29-4)10-8-17/h7-10,14,26H,5-6,11-13H2,1-4H3,(H,24,25)/b23-16+
InChIKeyIWSITAQMENBVNE-XQNSMLJCSA-N
XLogP3.90
TPSA88.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135727966) is 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/CCSCc1nc[nH]c1C.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is IWSITAQMENBVNE-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-5-6-19-21(16(3)23-11-12-30-13-20-15(2)24-14-25-20)22(28)27(26-19)17-7-9-18(29-4)10-8-17/h7-10,14,26H,5-6,11-13H2,1-4H3,(H,24,25)/b23-16+.
What are the key properties of 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 427.57 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).