4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole

C16H20BrN3 — CID 84609990

IUPAC4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole
SMILESCc1ccc(-c2cnn(CC3CCCN3)c2C)cc1Br
InChIInChI=1S/C16H20BrN3/c1-11-5-6-13(8-16(11)17)15-9-19-20(12(15)2)10-14-4-3-7-18-14/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3
InChIKeyZAYBSMOEHTWBRN-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.68
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole

4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole (PubChem CID 84609990) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole
PubChem CID84609990
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole
SMILESCc1ccc(-c2cnn(CC3CCCN3)c2C)cc1Br
InChIInChI=1S/C16H20BrN3/c1-11-5-6-13(8-16(11)17)15-9-19-20(12(15)2)10-14-4-3-7-18-14/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3
InChIKeyZAYBSMOEHTWBRN-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-methylphenyl)-1-(pyrrolidin-2-ylmethyl)pyrazole
CID 84604183
7-bromo-1-(pyrrolidin-2-ylmethyl)indazole
CID 84811810
5-methyl-2-[[(2R)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 106548752
5-bromo-1-(pyrrolidin-2-ylmethyl)pyrazol-4-ol
CID 117232255
3-[[4-(3-bromophenyl)-5-methylpyrazol-1-yl]methyl]piperidine
CID 84609986
6-fluoro-1-(pyrrolidin-2-ylmethyl)indazole
CID 86203454
3,5-dimethyl-2-(pyrrolidin-2-ylmethyl)indazole
CID 84793009
4-(4-methylphenyl)-1-[1-[[(2S)-pyrrolidin-2-yl]methyl]indazol-5-yl]pyridin-2-one
CID 71039147
4-(3-chlorophenyl)-1-methyl-5-(pyrrolidin-2-ylmethyl)pyrazole
CID 115053737
3-bromo-4-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 81472136
5-pyrrolidin-1-yl-2-(pyrrolidin-2-ylmethyl)pyridazin-3-one
CID 114395863
3-bromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793684

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole (CID 84609990) is 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole is Cc1ccc(-c2cnn(CC3CCCN3)c2C)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole?
The InChIKey is ZAYBSMOEHTWBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-11-5-6-13(8-16(11)17)15-9-19-20(12(15)2)10-14-4-3-7-18-14/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole?
4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole has a molecular weight of 334.26 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-5-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole is sourced from PubChem (CID 84609990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).