(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C17H19FN4O3 — CID 118794066

IUPAC(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(-c3ccccc3F)n[nH]2)C1
InChIInChI=1S/C17H19FN4O3/c1-21(2)10-7-15(17(24)25)22(9-10)16(23)14-8-13(19-20-14)11-5-3-4-6-12(11)18/h3-6,8,10,15H,7,9H2,1-2H3,(H,19,20)(H,24,25)/t10-,15+/m1/s1
InChIKeySWWIQHONIXAROC-BMIGLBTASA-N
MW346.36 g/mol
LogP1.45
Rot. Bonds4

About (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 118794066) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID118794066
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(-c3ccccc3F)n[nH]2)C1
InChIInChI=1S/C17H19FN4O3/c1-21(2)10-7-15(17(24)25)22(9-10)16(23)14-8-13(19-20-14)11-5-3-4-6-12(11)18/h3-6,8,10,15H,7,9H2,1-2H3,(H,19,20)(H,24,25)/t10-,15+/m1/s1
InChIKeySWWIQHONIXAROC-BMIGLBTASA-N
XLogP1.45
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 118794066) is (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CN(C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(-c3ccccc3F)n[nH]2)C1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SWWIQHONIXAROC-BMIGLBTASA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-21(2)10-7-15(17(24)25)22(9-10)16(23)14-8-13(19-20-14)11-5-3-4-6-12(11)18/h3-6,8,10,15H,7,9H2,1-2H3,(H,19,20)(H,24,25)/t10-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118794066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).