[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone

C18H17FN4O — CID 11566683

IUPAC[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone
SMILESNCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C18H17FN4O/c19-14-4-6-15(7-5-14)23-18(21)16(11-22-23)17(24)13-3-1-2-12(10-13)8-9-20/h1-7,10-11H,8-9,20-21H2
InChIKeyPGYCOFUREUQZPC-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.33
Rot. Bonds5

About [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone

[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone (PubChem CID 11566683) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone
PubChem CID11566683
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone
SMILESNCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C18H17FN4O/c19-14-4-6-15(7-5-14)23-18(21)16(11-22-23)17(24)13-3-1-2-12(10-13)8-9-20/h1-7,10-11H,8-9,20-21H2
InChIKeyPGYCOFUREUQZPC-UHFFFAOYSA-N
XLogP2.33
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone (CID 11566683) is [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone is NCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone?
The InChIKey is PGYCOFUREUQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c19-14-4-6-15(7-5-14)23-18(21)16(11-22-23)17(24)13-3-1-2-12(10-13)8-9-20/h1-7,10-11H,8-9,20-21H2.
What are the key properties of [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone?
[3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone has a molecular weight of 324.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 11566683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).