[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C14H17ClF3N3O2 — CID 125168302

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC[C@@]2(CCOC2)C1
InChIInChI=1S/C14H17ClF3N3O2/c1-20-10(9(15)11(19-20)14(16,17)18)12(22)21-5-2-3-13(7-21)4-6-23-8-13/h2-8H2,1H3/t13-/m1/s1
InChIKeySHRNHRXPNCQPIF-CYBMUJFWSA-N
MW351.76 g/mol
LogP2.73
Rot. Bonds1

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 125168302) has the molecular formula C14H17ClF3N3O2 and a molecular weight of 351.76 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID125168302
Molecular FormulaC14H17ClF3N3O2
Molecular Weight351.76 g/mol
Exact Mass351.10
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC[C@@]2(CCOC2)C1
InChIInChI=1S/C14H17ClF3N3O2/c1-20-10(9(15)11(19-20)14(16,17)18)12(22)21-5-2-3-13(7-21)4-6-23-8-13/h2-8H2,1H3/t13-/m1/s1
InChIKeySHRNHRXPNCQPIF-CYBMUJFWSA-N
XLogP2.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 125168302) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC[C@@]2(CCOC2)C1.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is SHRNHRXPNCQPIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17ClF3N3O2/c1-20-10(9(15)11(19-20)14(16,17)18)12(22)21-5-2-3-13(7-21)4-6-23-8-13/h2-8H2,1H3/t13-/m1/s1.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 351.76 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 125168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).