(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C14H19F3N4O — CID 50963479

IUPAC(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCN1CCC2(CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)C1
InChIInChI=1S/C14H19F3N4O/c1-20-5-2-13(9-20)3-6-21(7-4-13)12(22)10-8-11(19-18-10)14(15,16)17/h8H,2-7,9H2,1H3,(H,18,19)
InChIKeyCARHCSHZRRMGAE-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.99
Rot. Bonds1

About (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 50963479) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID50963479
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCN1CCC2(CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)C1
InChIInChI=1S/C14H19F3N4O/c1-20-5-2-13(9-20)3-6-21(7-4-13)12(22)10-8-11(19-18-10)14(15,16)17/h8H,2-7,9H2,1H3,(H,18,19)
InChIKeyCARHCSHZRRMGAE-UHFFFAOYSA-N
XLogP1.99
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 50963479) is (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is CN1CCC2(CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)C1.
What is the InChIKey of (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is CARHCSHZRRMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-20-5-2-13(9-20)3-6-21(7-4-13)12(22)10-8-11(19-18-10)14(15,16)17/h8H,2-7,9H2,1H3,(H,18,19).
What are the key properties of (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 316.33 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 50963479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).