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

C23H26FN5O — CID 75527193

IUPAC[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26FN5O/c1-27(2)20-10-6-18(7-11-20)23(30)29-13-3-12-28(14-15-29)22-16-21(25-26-22)17-4-8-19(24)9-5-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyVGLPUTZFDFHBHD-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.63
Rot. Bonds4

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

[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 75527193) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID75527193
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26FN5O/c1-27(2)20-10-6-18(7-11-20)23(30)29-13-3-12-28(14-15-29)22-16-21(25-26-22)17-4-8-19(24)9-5-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyVGLPUTZFDFHBHD-UHFFFAOYSA-N
XLogP3.63
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91914489
(3-bromophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 91887727
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
(3-fluoro-4-methoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75528106
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 75527193) is [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is CN(C)c1ccc(C(=O)N2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)CC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VGLPUTZFDFHBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-27(2)20-10-6-18(7-11-20)23(30)29-13-3-12-28(14-15-29)22-16-21(25-26-22)17-4-8-19(24)9-5-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,26).
What are the key properties of [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 407.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75527193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).