[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

C15H16BrF3N4O2 — CID 19279532

IUPAC[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccco3)CC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H16BrF3N4O2/c1-21-13(15(17,18)19)11(16)12(20-21)14(24)23-6-4-22(5-7-23)9-10-3-2-8-25-10/h2-3,8H,4-7,9H2,1H3
InChIKeyQFXKMHRMTKZMAE-UHFFFAOYSA-N
MW421.22 g/mol
LogP2.75
Rot. Bonds3

About [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19279532) has the molecular formula C15H16BrF3N4O2 and a molecular weight of 421.22 g/mol. Its IUPAC name is [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19279532
Molecular FormulaC15H16BrF3N4O2
Molecular Weight421.22 g/mol
Exact Mass420.04
IUPAC Name[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccco3)CC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C15H16BrF3N4O2/c1-21-13(15(17,18)19)11(16)12(20-21)14(24)23-6-4-22(5-7-23)9-10-3-2-8-25-10/h2-3,8H,4-7,9H2,1H3
InChIKeyQFXKMHRMTKZMAE-UHFFFAOYSA-N
XLogP2.75
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(furan-2-ylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268242
[3-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-methylpyrazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 29097638
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 46684636
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
(1-ethylpyrazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279222
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
(4-chloro-1-methylpyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 56810671
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 19572528
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 19279532) is [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is Cn1nc(C(=O)N2CCN(Cc3ccco3)CC2)c(Br)c1C(F)(F)F.
What is the InChIKey of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QFXKMHRMTKZMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N4O2/c1-21-13(15(17,18)19)11(16)12(20-21)14(24)23-6-4-22(5-7-23)9-10-3-2-8-25-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 421.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19279532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).