1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

C17H17BrN2O2 — CID 2958957

IUPAC1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O2/c1-3-17(21)20-15(12-5-7-13(18)8-6-12)10-14(19-20)16-9-4-11(2)22-16/h4-9,15H,3,10H2,1-2H3
InChIKeyFLTOSQYJNYWOHM-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.44
Rot. Bonds3

About 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 2958957) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID2958957
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O2/c1-3-17(21)20-15(12-5-7-13(18)8-6-12)10-14(19-20)16-9-4-11(2)22-16/h4-9,15H,3,10H2,1-2H3
InChIKeyFLTOSQYJNYWOHM-UHFFFAOYSA-N
XLogP4.44
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 2958957) is 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is FLTOSQYJNYWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-3-17(21)20-15(12-5-7-13(18)8-6-12)10-14(19-20)16-9-4-11(2)22-16/h4-9,15H,3,10H2,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 361.24 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 2958957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).