[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone

C23H21FN4O2 — CID 70101142

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C#CCN2CCOCC2)c1
InChIInChI=1S/C23H21FN4O2/c24-19-8-6-17(7-9-19)21-20(23(25)27-26-21)22(29)18-5-1-3-16(15-18)4-2-10-28-11-13-30-14-12-28/h1,3,5-9,15H,10-14H2,(H3,25,26,27)
InChIKeyIHBWAJVJZSNJQI-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.71
Rot. Bonds4

About [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone (PubChem CID 70101142) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone
PubChem CID70101142
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C#CCN2CCOCC2)c1
InChIInChI=1S/C23H21FN4O2/c24-19-8-6-17(7-9-19)21-20(23(25)27-26-21)22(29)18-5-1-3-16(15-18)4-2-10-28-11-13-30-14-12-28/h1,3,5-9,15H,10-14H2,(H3,25,26,27)
InChIKeyIHBWAJVJZSNJQI-UHFFFAOYSA-N
XLogP2.71
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminoethyl)phenyl]-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 24861476
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropylamino)phenyl]methanone
CID 69403993
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69404648
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69405253
[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylpropyl)phenyl]methanone
CID 69567787
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
CID 70102308
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2-ethoxyethenyl)phenyl]methanone
CID 70103088
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
CID 70103158
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 70103313
1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-morpholin-4-ylethanone
CID 70103343
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 70103538
[3-amino-5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone
CID 70103663

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone (CID 70101142) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone is Nc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C#CCN2CCOCC2)c1.
What is the InChIKey of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone?
The InChIKey is IHBWAJVJZSNJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-19-8-6-17(7-9-19)21-20(23(25)27-26-21)22(29)18-5-1-3-16(15-18)4-2-10-28-11-13-30-14-12-28/h1,3,5-9,15H,10-14H2,(H3,25,26,27).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone has a molecular weight of 404.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(3-morpholin-4-ylprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 70101142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).