[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone

C16H19BrN4O — CID 120572468

IUPAC[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C1C
InChIInChI=1S/C16H19BrN4O/c1-11-12(2)20(7-6-18-11)16(22)13-9-19-21(10-13)15-5-3-4-14(17)8-15/h3-5,8-12,18H,6-7H2,1-2H3
InChIKeyGNYKQZXBRWDJCH-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.46
Rot. Bonds2

About [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone

[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120572468) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120572468
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCC1NCCN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C1C
InChIInChI=1S/C16H19BrN4O/c1-11-12(2)20(7-6-18-11)16(22)13-9-19-21(10-13)15-5-3-4-14(17)8-15/h3-5,8-12,18H,6-7H2,1-2H3
InChIKeyGNYKQZXBRWDJCH-UHFFFAOYSA-N
XLogP2.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572952
[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 119470770
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572919
(2,3-dimethylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120572200
(1-benzylpyrazol-4-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570179
[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
[1-(3-chlorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572924
[3-(dimethylamino)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 82302377
[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
1-(3-bromophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510837

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone (CID 120572468) is [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone is CC1NCCN(C(=O)c2cnn(-c3cccc(Br)c3)c2)C1C.
What is the InChIKey of [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is GNYKQZXBRWDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-11-12(2)20(7-6-18-11)16(22)13-9-19-21(10-13)15-5-3-4-14(17)8-15/h3-5,8-12,18H,6-7H2,1-2H3.
What are the key properties of [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone?
[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 363.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120572468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).