(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

C21H17BrN2O3 — CID 3113152

IUPAC(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)23-24(18)21(25)19-11-12-20(22)27-19/h2-12,18H,13H2,1H3
InChIKeyGECUJXKYKYTSDR-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.04
Rot. Bonds4

About (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 3113152) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID3113152
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C21H17BrN2O3/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)23-24(18)21(25)19-11-12-20(22)27-19/h2-12,18H,13H2,1H3
InChIKeyGECUJXKYKYTSDR-UHFFFAOYSA-N
XLogP5.04
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Furan-2-yl-[3-(furan-2-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 2963372
(5-Bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 2915608
(5-(furan-2-yl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)(tetrahydrofuran-2-yl)methanone
CID 3153481
(3-(4-bromophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 3457487
3-(4-bromophenyl)-5-(2-furyl)-1-(tetrahydro-2-furanylcarbonyl)-4,5-dihydro-1H-pyrazole
CID 5166959
furan-2-yl(5-(2-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 16331321
N-[(E)-[(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]furan-2-carboxamide
CID 118706232
[(3R)-5-(5-bromo-2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136986952
furan-2-yl(5-(2-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 16331660
1-(Furan-2-carbonyl)-5-(furan-2-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 16336089
Furan-2-yl-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 126706055
Rhodblock 1a
CID 2952118

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 3113152) is (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is GECUJXKYKYTSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-26-16-9-7-15(8-10-16)18-13-17(14-5-3-2-4-6-14)23-24(18)21(25)19-11-12-20(22)27-19/h2-12,18H,13H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 425.28 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 3113152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).