1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C20H21BrN4OS — CID 91904679

IUPAC1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc(Br)cc3)[nH]n2)CC1
InChIInChI=1S/C20H21BrN4OS/c21-16-6-4-15(5-7-16)18-14-19(23-22-18)24-8-2-9-25(11-10-24)20(26)13-17-3-1-12-27-17/h1,3-7,12,14H,2,8-11,13H2,(H,22,23)
InChIKeyFRFIMQCQDNGPDQ-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 91904679) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID91904679
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc(Br)cc3)[nH]n2)CC1
InChIInChI=1S/C20H21BrN4OS/c21-16-6-4-15(5-7-16)18-14-19(23-22-18)24-8-2-9-25(11-10-24)20(26)13-17-3-1-12-27-17/h1,3-7,12,14H,2,8-11,13H2,(H,22,23)
InChIKeyFRFIMQCQDNGPDQ-UHFFFAOYSA-N
XLogP4.18
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 53180956
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91887654
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
2-(2-methylphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527246
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 154581669
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91904653
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391
(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91914489

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 91904679) is 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc(Br)cc3)[nH]n2)CC1.
What is the InChIKey of 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is FRFIMQCQDNGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c21-16-6-4-15(5-7-16)18-14-19(23-22-18)24-8-2-9-25(11-10-24)20(26)13-17-3-1-12-27-17/h1,3-7,12,14H,2,8-11,13H2,(H,22,23).
What are the key properties of 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 445.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 91904679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).