(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C12H13F3N4O3 — CID 126623033

IUPAC(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)5-18-2-1-8(17-18)16-10(20)9-7-3-6(7)4-19(9)11(21)22/h1-2,6-7,9H,3-5H2,(H,21,22)(H,16,17,20)/t6-,7-,9+/m1/s1
InChIKeyNDQWQBHJVOKKLA-BHNWBGBOSA-N
MW318.26 g/mol
LogP1.38
Rot. Bonds3

About (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 126623033) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID126623033
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)5-18-2-1-8(17-18)16-10(20)9-7-3-6(7)4-19(9)11(21)22/h1-2,6-7,9H,3-5H2,(H,21,22)(H,16,17,20)/t6-,7-,9+/m1/s1
InChIKeyNDQWQBHJVOKKLA-BHNWBGBOSA-N
XLogP1.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 126623033) is (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O.
What is the InChIKey of (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is NDQWQBHJVOKKLA-BHNWBGBOSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)5-18-2-1-8(17-18)16-10(20)9-7-3-6(7)4-19(9)11(21)22/h1-2,6-7,9H,3-5H2,(H,21,22)(H,16,17,20)/t6-,7-,9+/m1/s1.
What are the key properties of (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 318.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 126623033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).