2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one

C16H23F3N4O — CID 167805224

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCN1C(=O)C2(CCCC2)NC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C16H23F3N4O/c1-4-22-13(20-15(14(22)24)7-5-6-8-15)12-10(2)21-23(11(12)3)9-16(17,18)19/h13,20H,4-9H2,1-3H3
InChIKeyRHBHONYDTJYVJN-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.83
Rot. Bonds3

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 167805224) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID167805224
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCN1C(=O)C2(CCCC2)NC1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C16H23F3N4O/c1-4-22-13(20-15(14(22)24)7-5-6-8-15)12-10(2)21-23(11(12)3)9-16(17,18)19/h13,20H,4-9H2,1-3H3
InChIKeyRHBHONYDTJYVJN-UHFFFAOYSA-N
XLogP2.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one (CID 167805224) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one is CCN1C(=O)C2(CCCC2)NC1c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is RHBHONYDTJYVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-4-22-13(20-15(14(22)24)7-5-6-8-15)12-10(2)21-23(11(12)3)9-16(17,18)19/h13,20H,4-9H2,1-3H3.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 344.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-ethyl-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 167805224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).