[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C11H14BrF3N4O — CID 4767862

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1
InChIInChI=1S/C11H14BrF3N4O/c1-17-3-5-19(6-4-17)10(20)8-7(12)9(11(13,14)15)16-18(8)2/h3-6H2,1-2H3
InChIKeyHDPOSCSLBDHROV-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.59
Rot. Bonds1

About [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4767862) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4767862
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1
InChIInChI=1S/C11H14BrF3N4O/c1-17-3-5-19(6-4-17)10(20)8-7(12)9(11(13,14)15)16-18(8)2/h3-6H2,1-2H3
InChIKeyHDPOSCSLBDHROV-UHFFFAOYSA-N
XLogP1.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1,5-dimethylpyrazol-3-yl)methanone
CID 4431001
(4-bromo-2,5-dimethylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5053806
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-2,5-dimethylpyrazol-3-yl)methanone
CID 4134175
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl](morpholin-4-yl)methanone
CID 4767766
4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018468
1-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine
CID 4155287
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)propan-1-one
CID 4768146
4-bromo-1,5-dimethyl-N,N-di(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 4768378

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 4767862) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HDPOSCSLBDHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c1-17-3-5-19(6-4-17)10(20)8-7(12)9(11(13,14)15)16-18(8)2/h3-6H2,1-2H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 355.16 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4767862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).