(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride

C12H17ClF3N3O4S — CID 120961700

IUPAC(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C12H16F3N3O4S.ClH/c1-6-10(7(2)17(3)16-6)23(21,22)18-4-8(11(19)20)9(5-18)12(13,14)15;/h8-9H,4-5H2,1-3H3,(H,19,20);1H/t8-,9-;/m1./s1
InChIKeyCOQFIORJTKMECG-VTLYIQCISA-N
MW391.80 g/mol
LogP1.34
Rot. Bonds3

About (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120961700) has the molecular formula C12H17ClF3N3O4S and a molecular weight of 391.80 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120961700
Molecular FormulaC12H17ClF3N3O4S
Molecular Weight391.80 g/mol
Exact Mass391.06
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C12H16F3N3O4S.ClH/c1-6-10(7(2)17(3)16-6)23(21,22)18-4-8(11(19)20)9(5-18)12(13,14)15;/h8-9H,4-5H2,1-3H3,(H,19,20);1H/t8-,9-;/m1./s1
InChIKeyCOQFIORJTKMECG-VTLYIQCISA-N
XLogP1.34
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride (CID 120961700) is (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is COQFIORJTKMECG-VTLYIQCISA-N. The full InChI is InChI=1S/C12H16F3N3O4S.ClH/c1-6-10(7(2)17(3)16-6)23(21,22)18-4-8(11(19)20)9(5-18)12(13,14)15;/h8-9H,4-5H2,1-3H3,(H,19,20);1H/t8-,9-;/m1./s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 391.80 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).