2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one

C19H19FN4O — CID 706027

IUPAC2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C19H19FN4O/c1-2-4-18-17(13-22-12-14-5-3-10-21-11-14)19(25)24(23-18)16-8-6-15(20)7-9-16/h3,5-11,13,23H,2,4,12H2,1H3/b22-13+
InChIKeySGFULQIILXQOHD-LPYMAVHISA-N
MW338.39 g/mol
LogP3.27
Rot. Bonds6

About 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 706027) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID706027
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C19H19FN4O/c1-2-4-18-17(13-22-12-14-5-3-10-21-11-14)19(25)24(23-18)16-8-6-15(20)7-9-16/h3,5-11,13,23H,2,4,12H2,1H3/b22-13+
InChIKeySGFULQIILXQOHD-LPYMAVHISA-N
XLogP3.27
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 706027) is 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/Cc1cccnc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is SGFULQIILXQOHD-LPYMAVHISA-N. The full InChI is InChI=1S/C19H19FN4O/c1-2-4-18-17(13-22-12-14-5-3-10-21-11-14)19(25)24(23-18)16-8-6-15(20)7-9-16/h3,5-11,13,23H,2,4,12H2,1H3/b22-13+.
What are the key properties of 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 338.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-propyl-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 706027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).