2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one

C23H26N4O — CID 91904652

IUPAC2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1)c1ccccc1
InChIInChI=1S/C23H26N4O/c1-18(19-9-4-2-5-10-19)23(28)27-14-8-13-26(15-16-27)22-17-21(24-25-22)20-11-6-3-7-12-20/h2-7,9-12,17-18H,8,13-16H2,1H3,(H,24,25)
InChIKeyNYPZCMYZGHNBIB-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.92
Rot. Bonds4

About 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one

2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 91904652) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID91904652
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1)c1ccccc1
InChIInChI=1S/C23H26N4O/c1-18(19-9-4-2-5-10-19)23(28)27-14-8-13-26(15-16-27)22-17-21(24-25-22)20-11-6-3-7-12-20/h2-7,9-12,17-18H,8,13-16H2,1H3,(H,24,25)
InChIKeyNYPZCMYZGHNBIB-UHFFFAOYSA-N
XLogP3.92
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
2-(2-methylphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527246
3-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
CID 75527247
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91904653
2-phenyl-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 71322934
4-(2-phenylpropanoyl)piperazine-1-carboxylic acid
CID 123978290
2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
CID 91887703

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one (CID 91904652) is 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one is CC(C(=O)N1CCCN(c2cc(-c3ccccc3)[nH]n2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NYPZCMYZGHNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-18(19-9-4-2-5-10-19)23(28)27-14-8-13-26(15-16-27)22-17-21(24-25-22)20-11-6-3-7-12-20/h2-7,9-12,17-18H,8,13-16H2,1H3,(H,24,25).
What are the key properties of 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one?
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 374.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 91904652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).