2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one

C19H25FN4O2 — CID 135414869

IUPAC2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H25FN4O2/c1-14(21-8-3-9-23-10-12-26-13-11-23)18-15(2)22-24(19(18)25)17-6-4-16(20)5-7-17/h4-7,22H,3,8-13H2,1-2H3/b21-14+
InChIKeyXMTPVZKPLHUTEO-KGENOOAVSA-N
MW360.43 g/mol
LogP2.14
Rot. Bonds6

About 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135414869) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135414869
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CCCN1CCOCC1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H25FN4O2/c1-14(21-8-3-9-23-10-12-26-13-11-23)18-15(2)22-24(19(18)25)17-6-4-16(20)5-7-17/h4-7,22H,3,8-13H2,1-2H3/b21-14+
InChIKeyXMTPVZKPLHUTEO-KGENOOAVSA-N
XLogP2.14
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135414869) is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\CCCN1CCOCC1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is XMTPVZKPLHUTEO-KGENOOAVSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-14(21-8-3-9-23-10-12-26-13-11-23)18-15(2)22-24(19(18)25)17-6-4-16(20)5-7-17/h4-7,22H,3,8-13H2,1-2H3/b21-14+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 360.43 g/mol, XLogP of 2.14, 6 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-(3-morpholin-4-ylpropyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135414869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).