2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone

C18H20BrFN4O2 — CID 91615288

IUPAC2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)[C@@H](C)C2)c1Br
InChIInChI=1S/C18H20BrFN4O2/c1-11-9-24(18(26)17-16(19)12(2)21-22-17)8-7-23(11)10-15(25)13-3-5-14(20)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyPJNDOYUOSJYYIM-NSHDSACASA-N
MW423.29 g/mol
LogP2.65
Rot. Bonds4

About 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone

2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 91615288) has the molecular formula C18H20BrFN4O2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID91615288
Molecular FormulaC18H20BrFN4O2
Molecular Weight423.29 g/mol
Exact Mass422.08
IUPAC Name2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)[C@@H](C)C2)c1Br
InChIInChI=1S/C18H20BrFN4O2/c1-11-9-24(18(26)17-16(19)12(2)21-22-17)8-7-23(11)10-15(25)13-3-5-14(20)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyPJNDOYUOSJYYIM-NSHDSACASA-N
XLogP2.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone (CID 91615288) is 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone is Cc1[nH]nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)[C@@H](C)C2)c1Br.
What is the InChIKey of 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is PJNDOYUOSJYYIM-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrFN4O2/c1-11-9-24(18(26)17-16(19)12(2)21-22-17)8-7-23(11)10-15(25)13-3-5-14(20)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 423.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91615288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).