[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C18H23FN6O2 — CID 166380867

IUPAC[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC3CCC2CN3C(=O)c2cc(F)[nH]n2)n[nH]1
InChIInChI=1S/C18H23FN6O2/c1-10(2)5-11-6-14(21-20-11)17(26)24-8-13-4-3-12(24)9-25(13)18(27)15-7-16(19)23-22-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySPPWFVDBOOCUEH-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.60
Rot. Bonds4

About [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 166380867) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID166380867
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC3CCC2CN3C(=O)c2cc(F)[nH]n2)n[nH]1
InChIInChI=1S/C18H23FN6O2/c1-10(2)5-11-6-14(21-20-11)17(26)24-8-13-4-3-12(24)9-25(13)18(27)15-7-16(19)23-22-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySPPWFVDBOOCUEH-UHFFFAOYSA-N
XLogP1.60
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

Kdm5A-IN-1
CID 119081409
US10022354, Example 152
CID 121279737
N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
CID 129606887
US10022354, Example 151
CID 132054530
US10022354, Example 123
CID 121279532
US10022354, Example 168
CID 132070206
US10022354, Example 27
CID 121279544
US10022354, Example 231
CID 121279598
US10022354, Example 172
CID 121279599
US10022354, Example 230
CID 121279605
US10022354, Example 222
CID 121279620
US10022354, Example 194
CID 121279630

Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 166380867) is [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CC3CCC2CN3C(=O)c2cc(F)[nH]n2)n[nH]1.
What is the InChIKey of [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is SPPWFVDBOOCUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-10(2)5-11-6-14(21-20-11)17(26)24-8-13-4-3-12(24)9-25(13)18(27)15-7-16(19)23-22-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 374.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 166380867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).