[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone

C13H14BrFN6O2 — CID 166368671

IUPAC[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Br)[nH]n2)CCN1C(=O)c1cc(F)[nH]n1
InChIInChI=1S/C13H14BrFN6O2/c1-7-6-20(12(22)8-4-10(14)18-16-8)2-3-21(7)13(23)9-5-11(15)19-17-9/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19)/t7-/m1/s1
InChIKeyUNLGNXJIOOOJLR-SSDOTTSWSA-N
MW385.20 g/mol
LogP1.02
Rot. Bonds2

About [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone

[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone (PubChem CID 166368671) has the molecular formula C13H14BrFN6O2 and a molecular weight of 385.20 g/mol. Its IUPAC name is [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone
PubChem CID166368671
Molecular FormulaC13H14BrFN6O2
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2cc(Br)[nH]n2)CCN1C(=O)c1cc(F)[nH]n1
InChIInChI=1S/C13H14BrFN6O2/c1-7-6-20(12(22)8-4-10(14)18-16-8)2-3-21(7)13(23)9-5-11(15)19-17-9/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19)/t7-/m1/s1
InChIKeyUNLGNXJIOOOJLR-SSDOTTSWSA-N
XLogP1.02
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone (CID 166368671) is [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone is C[C@@H]1CN(C(=O)c2cc(Br)[nH]n2)CCN1C(=O)c1cc(F)[nH]n1.
What is the InChIKey of [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone?
The InChIKey is UNLGNXJIOOOJLR-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14BrFN6O2/c1-7-6-20(12(22)8-4-10(14)18-16-8)2-3-21(7)13(23)9-5-11(15)19-17-9/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H,17,19)/t7-/m1/s1.
What are the key properties of [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone?
[(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone has a molecular weight of 385.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(5-bromo-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-(5-fluoro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 166368671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).