6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C12H14F3N3O2 — CID 176895601

IUPAC6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(Cc3cc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-8(16-17-9)1-7-3-11(4-7)5-18(6-11)10(19)20/h2,7H,1,3-6H2,(H,16,17)(H,19,20)
InChIKeyLEECPWKTIBACLU-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.36
Rot. Bonds2

About 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 176895601) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID176895601
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(Cc3cc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-8(16-17-9)1-7-3-11(4-7)5-18(6-11)10(19)20/h2,7H,1,3-6H2,(H,16,17)(H,19,20)
InChIKeyLEECPWKTIBACLU-UHFFFAOYSA-N
XLogP2.36
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533046
[6-[[3-(difluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533444
6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 174206895
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104909
2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 171321276
[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105291
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105500
1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrolidin-3-amine
CID 120837543
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154893810
5-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 169105527
[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105094

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 176895601) is 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(CC(Cc3cc(C(F)(F)F)n[nH]3)C2)C1.
What is the InChIKey of 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is LEECPWKTIBACLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-8(16-17-9)1-7-3-11(4-7)5-18(6-11)10(19)20/h2,7H,1,3-6H2,(H,16,17)(H,19,20).
What are the key properties of 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 289.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 176895601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).