4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide

C19H19FN4O2 — CID 90154062

IUPAC4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(-c2ccc(OC)cc2)c(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H19FN4O2/c1-26-15-9-5-13(6-10-15)17-16(18(25)24(23-17)19(21)22)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,23H,4,11H2,1H3,(H3,21,22)
InChIKeyBTVUSUYKKUAMGU-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.52
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide

4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide (PubChem CID 90154062) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide
PubChem CID90154062
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(-c2ccc(OC)cc2)c(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H19FN4O2/c1-26-15-9-5-13(6-10-15)17-16(18(25)24(23-17)19(21)22)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,23H,4,11H2,1H3,(H3,21,22)
InChIKeyBTVUSUYKKUAMGU-UHFFFAOYSA-N
XLogP2.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide (CID 90154062) is 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide is [H]/N=C(\N)n1[nH]c(-c2ccc(OC)cc2)c(CCc2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The InChIKey is BTVUSUYKKUAMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-26-15-9-5-13(6-10-15)17-16(18(25)24(23-17)19(21)22)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,23H,4,11H2,1H3,(H3,21,22).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide has a molecular weight of 354.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)-3-oxo-1H-pyrazole-2-carboximidamide is sourced from PubChem (CID 90154062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).