[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone

C17H21BrN4O — CID 119473019

IUPAC[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCNCC3C)cc2)c(C)c1Br
InChIInChI=1S/C17H21BrN4O/c1-11-10-19-8-9-21(11)17(23)14-4-6-15(7-5-14)22-13(3)16(18)12(2)20-22/h4-7,11,19H,8-10H2,1-3H3
InChIKeyWVKYJXQFBSKGLZ-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.69
Rot. Bonds2

About [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 119473019) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
PubChem CID119473019
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccc(C(=O)N3CCNCC3C)cc2)c(C)c1Br
InChIInChI=1S/C17H21BrN4O/c1-11-10-19-8-9-21(11)17(23)14-4-6-15(7-5-14)22-13(3)16(18)12(2)20-22/h4-7,11,19H,8-10H2,1-3H3
InChIKeyWVKYJXQFBSKGLZ-UHFFFAOYSA-N
XLogP2.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(2-methylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 62673813
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(4-ethylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705638
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119412812
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 97223366
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone (CID 119473019) is [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone is Cc1nn(-c2ccc(C(=O)N3CCNCC3C)cc2)c(C)c1Br.
What is the InChIKey of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is WVKYJXQFBSKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-11-10-19-8-9-21(11)17(23)14-4-6-15(7-5-14)22-13(3)16(18)12(2)20-22/h4-7,11,19H,8-10H2,1-3H3.
What are the key properties of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 377.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119473019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).