10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

C16H19F3N4O3 — CID 166945698

IUPAC10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CCO2
InChIInChI=1S/C16H19F3N4O3/c1-14(2)7-15(6-9(20)12(14)24)8-23(3-4-26-15)13(25)10-5-11(22-21-10)16(17,18)19/h5-6H,3-4,7-8,20H2,1-2H3,(H,21,22)
InChIKeyRRZATMJHZZMKAT-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.48
Rot. Bonds1

About 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945698) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945698
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CCO2
InChIInChI=1S/C16H19F3N4O3/c1-14(2)7-15(6-9(20)12(14)24)8-23(3-4-26-15)13(25)10-5-11(22-21-10)16(17,18)19/h5-6H,3-4,7-8,20H2,1-2H3,(H,21,22)
InChIKeyRRZATMJHZZMKAT-UHFFFAOYSA-N
XLogP1.48
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (CID 166945698) is 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is CC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CCO2.
What is the InChIKey of 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is RRZATMJHZZMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-14(2)7-15(6-9(20)12(14)24)8-23(3-4-26-15)13(25)10-5-11(22-21-10)16(17,18)19/h5-6H,3-4,7-8,20H2,1-2H3,(H,21,22).
What are the key properties of 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 372.35 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).