5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one

C16H23F3N4O2 — CID 110201380

IUPAC5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCNC(=O)CC1
InChIInChI=1S/C16H23F3N4O2/c1-12-10-13(16(17,18)19)21-23(12)11-15(25)22-8-5-3-2-4-7-20-14(24)6-9-22/h10H,2-9,11H2,1H3,(H,20,24)
InChIKeyCBAQCYNKAAXKJK-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.12
Rot. Bonds2

About 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one

5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201380) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one
PubChem CID110201380
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCNC(=O)CC1
InChIInChI=1S/C16H23F3N4O2/c1-12-10-13(16(17,18)19)21-23(12)11-15(25)22-8-5-3-2-4-7-20-14(24)6-9-22/h10H,2-9,11H2,1H3,(H,20,24)
InChIKeyCBAQCYNKAAXKJK-UHFFFAOYSA-N
XLogP2.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one (CID 110201380) is 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCNC(=O)CC1.
What is the InChIKey of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one?
The InChIKey is CBAQCYNKAAXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-12-10-13(16(17,18)19)21-23(12)11-15(25)22-8-5-3-2-4-7-20-14(24)6-9-22/h10H,2-9,11H2,1H3,(H,20,24).
What are the key properties of 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one?
5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one has a molecular weight of 360.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).