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

C25H29ClN4O2 — CID 91887703

IUPAC2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)C(C)Oc4cccc(Cl)c4)CC3)n[nH]2)cc1C
InChIInChI=1S/C25H29ClN4O2/c1-17-8-9-20(14-18(17)2)23-16-24(28-27-23)29-10-5-11-30(13-12-29)25(31)19(3)32-22-7-4-6-21(26)15-22/h4,6-9,14-16,19H,5,10-13H2,1-3H3,(H,27,28)
InChIKeyFAGBPBSWCWQPPE-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.85
Rot. Bonds5

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

2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 91887703) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID91887703
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)C(C)Oc4cccc(Cl)c4)CC3)n[nH]2)cc1C
InChIInChI=1S/C25H29ClN4O2/c1-17-8-9-20(14-18(17)2)23-16-24(28-27-23)29-10-5-11-30(13-12-29)25(31)19(3)32-22-7-4-6-21(26)15-22/h4,6-9,14-16,19H,5,10-13H2,1-3H3,(H,27,28)
InChIKeyFAGBPBSWCWQPPE-UHFFFAOYSA-N
XLogP4.85
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 91887685
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 91914495
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
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CID 121058727
(2R)-2-(3-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]propan-1-one
CID 93071972
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one (CID 91887703) is 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(-c2cc(N3CCCN(C(=O)C(C)Oc4cccc(Cl)c4)CC3)n[nH]2)cc1C.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FAGBPBSWCWQPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-17-8-9-20(14-18(17)2)23-16-24(28-27-23)29-10-5-11-30(13-12-29)25(31)19(3)32-22-7-4-6-21(26)15-22/h4,6-9,14-16,19H,5,10-13H2,1-3H3,(H,27,28).
What are the key properties of 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 452.99 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 91887703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).