1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one

C18H19BrN2O2 — CID 86807245

IUPAC1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1N=C(c2ccco2)CC1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O2/c1-12(2)9-18(22)21-16(13-5-3-6-14(19)10-13)11-15(20-21)17-7-4-8-23-17/h3-8,10,12,16H,9,11H2,1-2H3
InChIKeyLUWMCMYRQVFJHX-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.77
Rot. Bonds4

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

1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one (PubChem CID 86807245) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one
PubChem CID86807245
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1N=C(c2ccco2)CC1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O2/c1-12(2)9-18(22)21-16(13-5-3-6-14(19)10-13)11-15(20-21)17-7-4-8-23-17/h3-8,10,12,16H,9,11H2,1-2H3
InChIKeyLUWMCMYRQVFJHX-UHFFFAOYSA-N
XLogP4.77
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092958
[(3S)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-cyclohexylmethanone
CID 99798567
[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(oxolan-2-yl)methanone
CID 75454350
2-chloro-1-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 119053141
N-[3-[(3R)-5-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 99798504
1-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820159
5-[5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040927
3-(diethylamino)-1-[(3R)-5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99798482
5-[3-(3-chlorophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119038830
N-[3-[2-acetyl-5-(furan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 75510806
[5-(furan-2-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 71779741
1-[(3R)-5-(furan-2-yl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 97097838

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one (CID 86807245) is 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1N=C(c2ccco2)CC1c1cccc(Br)c1.
What is the InChIKey of 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one?
The InChIKey is LUWMCMYRQVFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12(2)9-18(22)21-16(13-5-3-6-14(19)10-13)11-15(20-21)17-7-4-8-23-17/h3-8,10,12,16H,9,11H2,1-2H3.
What are the key properties of 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one?
1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one has a molecular weight of 375.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 86807245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).