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

C21H19FN4O — CID 70103158

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
SMILESCN(C)CC#Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN4O/c1-26(2)12-4-6-14-5-3-7-16(13-14)20(27)18-19(24-25-21(18)23)15-8-10-17(22)11-9-15/h3,5,7-11,13H,12H2,1-2H3,(H3,23,24,25)
InChIKeyLJYKZGFUPUIBNK-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.94
Rot. Bonds4

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

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone (PubChem CID 70103158) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
PubChem CID70103158
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone
SMILESCN(C)CC#Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN4O/c1-26(2)12-4-6-14-5-3-7-16(13-14)20(27)18-19(24-25-21(18)23)15-8-10-17(22)11-9-15/h3,5,7-11,13H,12H2,1-2H3,(H3,23,24,25)
InChIKeyLJYKZGFUPUIBNK-UHFFFAOYSA-N
XLogP2.94
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 22616285
CID 22616285
CID 24861476
CID 24861476
CID 54513158
CID 54513158
CID 67013209
CID 67013209
CID 67014080
CID 67014080
CID 67014428
CID 67014428
CID 69404648
CID 69404648
CID 69405195
CID 69405195
CID 69405253
CID 69405253
CID 69557399
CID 69557399
CID 70100643
CID 70100643
CID 70101142
CID 70101142

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone (CID 70103158) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone is CN(C)CC#Cc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1.
What is the InChIKey of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
The InChIKey is LJYKZGFUPUIBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-26(2)12-4-6-14-5-3-7-16(13-14)20(27)18-19(24-25-21(18)23)15-8-10-17(22)11-9-15/h3,5,7-11,13H,12H2,1-2H3,(H3,23,24,25).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone has a molecular weight of 362.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]methanone is sourced from PubChem (CID 70103158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).