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

C19H14FN3O2 — CID 11508284

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O2/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(25)14-5-1-3-13(11-14)4-2-10-24/h1,3,5-9,11-12,24H,10,21H2
InChIKeyABLHKLIEDOTYMC-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.17
Rot. Bonds3

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

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 11508284) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID11508284
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESNc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O2/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(25)14-5-1-3-13(11-14)4-2-10-24/h1,3,5-9,11-12,24H,10,21H2
InChIKeyABLHKLIEDOTYMC-UHFFFAOYSA-N
XLogP2.17
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 11508284) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone is Nc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is ABLHKLIEDOTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O2/c20-15-6-8-16(9-7-15)23-19(21)17(12-22-23)18(25)14-5-1-3-13(11-14)4-2-10-24/h1,3,5-9,11-12,24H,10,21H2.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 335.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 11508284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).