(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C15H18F3N3O6 — CID 154916265

IUPAC(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O4.C2HF3O2/c1-2-16-5-9(3-14-16)4-15-7-12(10(17)18)6-13(12,8-15)11(19)20;3-2(4,5)1(6)7/h3,5H,2,4,6-8H2,1H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;
InChIKeyUHVAPDCLOPSZSR-OEEJBDNKSA-N
MW393.32 g/mol
LogP0.90
Rot. Bonds5

About (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916265) has the molecular formula C15H18F3N3O6 and a molecular weight of 393.32 g/mol. Its IUPAC name is (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916265
Molecular FormulaC15H18F3N3O6
Molecular Weight393.32 g/mol
Exact Mass393.11
IUPAC Name(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O4.C2HF3O2/c1-2-16-5-9(3-14-16)4-15-7-12(10(17)18)6-13(12,8-15)11(19)20;3-2(4,5)1(6)7/h3,5H,2,4,6-8H2,1H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;
InChIKeyUHVAPDCLOPSZSR-OEEJBDNKSA-N
XLogP0.90
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916060
(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089957
(1R,5S)-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154918422
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-[(3R)-8-[(1-ethylpyrazol-4-yl)methyl]-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124952937
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171695335
2-[(1-ethylpyrazol-4-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 171695012
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 62126743
2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789662
2-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906680
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 70782523

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916265) is (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCn1cc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UHVAPDCLOPSZSR-OEEJBDNKSA-N. The full InChI is InChI=1S/C13H17N3O4.C2HF3O2/c1-2-16-5-9(3-14-16)4-15-7-12(10(17)18)6-13(12,8-15)11(19)20;3-2(4,5)1(6)7/h3,5H,2,4,6-8H2,1H3,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;.
What are the key properties of (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 393.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).