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

C21H19FN4O — CID 22262790

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
SMILESCN(C)CC#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C21H19FN4O/c1-25(2)12-4-6-15-5-3-7-16(13-15)20(27)19-14-24-26(21(19)23)18-10-8-17(22)9-11-18/h3,5,7-11,13-14H,12,23H2,1-2H3
InChIKeyVGELWLMQVSZFKX-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.74
Rot. Bonds4

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

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone (PubChem CID 22262790) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
PubChem CID22262790
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
SMILESCN(C)CC#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C21H19FN4O/c1-25(2)12-4-6-15-5-3-7-16(13-15)20(27)19-14-24-26(21(19)23)18-10-8-17(22)9-11-18/h3,5,7-11,13-14H,12,23H2,1-2H3
InChIKeyVGELWLMQVSZFKX-UHFFFAOYSA-N
XLogP2.74
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone (CID 22262790) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone is CN(C)CC#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The InChIKey is VGELWLMQVSZFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-25(2)12-4-6-15-5-3-7-16(13-15)20(27)19-14-24-26(21(19)23)18-10-8-17(22)9-11-18/h3,5,7-11,13-14H,12,23H2,1-2H3.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone has a molecular weight of 362.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 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-(dimethylamino)prop-1-ynyl]phenyl]methanone is sourced from PubChem (CID 22262790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).