(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3N3O2 — CID 125426219

IUPAC(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnn(C)c1C[C@@H]1CNC[C@]1(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-7-4-17-18(2)9(7)3-8-5-16-6-11(8,10(19)20)12(13,14)15/h4,8,16H,3,5-6H2,1-2H3,(H,19,20)/t8-,11+/m1/s1
InChIKeyGRHIIWYODRMPLD-KCJUWKMLSA-N
MW291.27 g/mol
LogP1.12
Rot. Bonds3

About (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 125426219) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID125426219
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnn(C)c1C[C@@H]1CNC[C@]1(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-7-4-17-18(2)9(7)3-8-5-16-6-11(8,10(19)20)12(13,14)15/h4,8,16H,3,5-6H2,1-2H3,(H,19,20)/t8-,11+/m1/s1
InChIKeyGRHIIWYODRMPLD-KCJUWKMLSA-N
XLogP1.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 125426219) is (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cnn(C)c1C[C@@H]1CNC[C@]1(C(=O)O)C(F)(F)F.
What is the InChIKey of (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GRHIIWYODRMPLD-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7-4-17-18(2)9(7)3-8-5-16-6-11(8,10(19)20)12(13,14)15/h4,8,16H,3,5-6H2,1-2H3,(H,19,20)/t8-,11+/m1/s1.
What are the key properties of (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1,4-dimethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125426219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).