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

C21H23FN4O — CID 70102308

IUPAC[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
SMILESCN(C)CCCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O/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,4,6,12H2,1-2H3,(H3,23,24,25)
InChIKeyMALHLGFNVGDOSA-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.52
Rot. Bonds7

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

[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone (PubChem CID 70102308) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
PubChem CID70102308
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone
SMILESCN(C)CCCc1cccc(C(=O)c2c(N)n[nH]c2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN4O/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,4,6,12H2,1-2H3,(H3,23,24,25)
InChIKeyMALHLGFNVGDOSA-UHFFFAOYSA-N
XLogP3.52
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone?
The IUPAC name of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone (CID 70102308) is [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone.
What is the SMILES notation for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone?
The canonical SMILES for [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone is CN(C)CCCc1cccc(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)propyl]phenyl]methanone?
The InChIKey is MALHLGFNVGDOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/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,4,6,12H2,1-2H3,(H3,23,24,25).
What are the key properties of [3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone?
[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-[3-(dimethylamino)propyl]phenyl]methanone has a molecular weight of 366.44 g/mol, XLogP of 3.52, 7 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)propyl]phenyl]methanone is sourced from PubChem (CID 70102308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).