1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one

C14H15BrN2O2 — CID 62728210

IUPAC1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H15BrN2O2/c1-2-14(18)11-9-16-17(10-11)7-8-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOPCGASFOVBPIAP-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.32
Rot. Bonds6

About 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one

1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one (PubChem CID 62728210) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
PubChem CID62728210
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C14H15BrN2O2/c1-2-14(18)11-9-16-17(10-11)7-8-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyOPCGASFOVBPIAP-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732152
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]propan-1-one
CID 103014899
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
1-[2-(4-ethoxyphenoxy)ethyl]pyrazol-4-amine
CID 62138455
1-[2-(4-bromophenoxy)ethyl]pyrazole
CID 46739423
4-bromo-1-[2-(4-fluorophenoxy)ethyl]pyrazole
CID 60588401
1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 62728545
1-[2-(4-methoxyphenoxy)ethyl]pyrazol-4-amine
CID 62137352
4-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 61036070
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one (CID 62728210) is 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(CCOc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one?
The InChIKey is OPCGASFOVBPIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-14(18)11-9-16-17(10-11)7-8-19-13-5-3-12(15)4-6-13/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one?
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one has a molecular weight of 323.19 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).