[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone

C15H19ClF3N3O3 — CID 70773668

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)CC2
InChIInChI=1S/C15H19ClF3N3O3/c1-21-11(10(16)12(20-21)15(17,18)19)13(24)22-5-3-14(4-6-22)8(23)7-9(14)25-2/h8-9,23H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyMYAAYUOXSADSAZ-BDAKNGLRSA-N
MW381.78 g/mol
LogP2.09
Rot. Bonds2

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 70773668) has the molecular formula C15H19ClF3N3O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID70773668
Molecular FormulaC15H19ClF3N3O3
Molecular Weight381.78 g/mol
Exact Mass381.11
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)CC2
InChIInChI=1S/C15H19ClF3N3O3/c1-21-11(10(16)12(20-21)15(17,18)19)13(24)22-5-3-14(4-6-22)8(23)7-9(14)25-2/h8-9,23H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyMYAAYUOXSADSAZ-BDAKNGLRSA-N
XLogP2.09
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone (CID 70773668) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone is CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1c(Cl)c(C(F)(F)F)nn1C)CC2.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is MYAAYUOXSADSAZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3/c1-21-11(10(16)12(20-21)15(17,18)19)13(24)22-5-3-14(4-6-22)8(23)7-9(14)25-2/h8-9,23H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 381.78 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 70773668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).