1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C25H30N4O — CID 91914495

IUPAC1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)CCc4ccccc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C25H30N4O/c1-19-9-11-22(17-20(19)2)23-18-24(27-26-23)28-13-6-14-29(16-15-28)25(30)12-10-21-7-4-3-5-8-21/h3-5,7-9,11,17-18H,6,10,12-16H2,1-2H3,(H,26,27)
InChIKeyOMWUSYIIDXXSEY-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 91914495) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID91914495
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)CCc4ccccc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C25H30N4O/c1-19-9-11-22(17-20(19)2)23-18-24(27-26-23)28-13-6-14-29(16-15-28)25(30)12-10-21-7-4-3-5-8-21/h3-5,7-9,11,17-18H,6,10,12-16H2,1-2H3,(H,26,27)
InChIKeyOMWUSYIIDXXSEY-UHFFFAOYSA-N
XLogP4.37
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

3-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
CID 75527247
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
3-phenyl-1-[4-(5-pyridin-3-yl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
CID 53180973
[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 91887685
2-(2-methylphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527246
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
CID 91887703
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110645862
1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 56699712

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 91914495) is 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is Cc1ccc(-c2cc(N3CCCN(C(=O)CCc4ccccc4)CC3)n[nH]2)cc1C.
What is the InChIKey of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is OMWUSYIIDXXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-19-9-11-22(17-20(19)2)23-18-24(27-26-23)28-13-6-14-29(16-15-28)25(30)12-10-21-7-4-3-5-8-21/h3-5,7-9,11,17-18H,6,10,12-16H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 402.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 91914495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).