benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium

C23H21BrN3+ — CID 2423798

IUPACbenzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium
SMILESBrc1cccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C23H20BrN3/c24-21-11-7-10-19(14-21)23-20(16-25-15-18-8-3-1-4-9-18)17-27(26-23)22-12-5-2-6-13-22/h1-14,17,25H,15-16H2/p+1
InChIKeyKNVVOHXFAXIDDC-UHFFFAOYSA-O
MW419.35 g/mol
LogP4.57
Rot. Bonds6

About benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium

benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium (PubChem CID 2423798) has the molecular formula C23H21BrN3+ and a molecular weight of 419.35 g/mol. Its IUPAC name is benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium
PubChem CID2423798
Molecular FormulaC23H21BrN3+
Molecular Weight419.35 g/mol
Exact Mass418.09
IUPAC Namebenzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium
SMILESBrc1cccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C23H20BrN3/c24-21-11-7-10-19(14-21)23-20(16-25-15-18-8-3-1-4-9-18)17-27(26-23)22-12-5-2-6-13-22/h1-14,17,25H,15-16H2/p+1
InChIKeyKNVVOHXFAXIDDC-UHFFFAOYSA-O
XLogP4.57
TPSA34.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium?
The IUPAC name of benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium (CID 2423798) is benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium.
What is the SMILES notation for benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium?
The canonical SMILES for benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium is Brc1cccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2)c1.
What is the InChIKey of benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium?
The InChIKey is KNVVOHXFAXIDDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20BrN3/c24-21-11-7-10-19(14-21)23-20(16-25-15-18-8-3-1-4-9-18)17-27(26-23)22-12-5-2-6-13-22/h1-14,17,25H,15-16H2/p+1.
What are the key properties of benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium?
benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium has a molecular weight of 419.35 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]methyl]azanium is sourced from PubChem (CID 2423798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).