3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole

C18H13BrN2O — CID 99964624

IUPAC3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole
SMILESBrc1cccc(Cn2ccc(-c3cc4ccccc4o3)n2)c1
InChIInChI=1S/C18H13BrN2O/c19-15-6-3-4-13(10-15)12-21-9-8-16(20-21)18-11-14-5-1-2-7-17(14)22-18/h1-11H,12H2
InChIKeyRYUYWHCBDAHUCA-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.11
Rot. Bonds3

About 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole

3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole (PubChem CID 99964624) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole
PubChem CID99964624
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole
SMILESBrc1cccc(Cn2ccc(-c3cc4ccccc4o3)n2)c1
InChIInChI=1S/C18H13BrN2O/c19-15-6-3-4-13(10-15)12-21-9-8-16(20-21)18-11-14-5-1-2-7-17(14)22-18/h1-11H,12H2
InChIKeyRYUYWHCBDAHUCA-UHFFFAOYSA-N
XLogP5.11
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzofuran-2-yl)-1-[(4-methylphenyl)methyl]pyrazole
CID 99964612
2,5-bis(1-benzofuran-2-yl)pyrazine
CID 86184221
1-[(3-bromophenyl)methyl]indole
CID 22256844
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464
4-(1-benzofuran-2-yl)-2-(4-bromo-2-chlorophenyl)-1,3-thiazole
CID 146460725
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
2-[(3-bromophenyl)methyl]-1,3-benzoxazole
CID 82489683
1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole
CID 79784977
1-benzyl-3-bromopyrazole
CID 97053225
3-(5-bromo-2-nitrophenyl)-1-[(3-fluorophenyl)methyl]pyrazole
CID 169043530
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618
3-(1-benzofuran-2-yl)-5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 126336194

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole (CID 99964624) is 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole is Brc1cccc(Cn2ccc(-c3cc4ccccc4o3)n2)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole?
The InChIKey is RYUYWHCBDAHUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-15-6-3-4-13(10-15)12-21-9-8-16(20-21)18-11-14-5-1-2-7-17(14)22-18/h1-11H,12H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole?
3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole has a molecular weight of 353.22 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-[(3-bromophenyl)methyl]pyrazole is sourced from PubChem (CID 99964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).