3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole

C12H16F3N3O2S — CID 139016703

IUPAC3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-17-11(7-9(16-17)8-4-5-8)21(19,20)18-6-2-3-10(18)12(13,14)15/h7-8,10H,2-6H2,1H3/t10-/m0/s1
InChIKeyPCBIWEBLQOGUQN-JTQLQIEISA-N
MW323.34 g/mol
LogP2.01
Rot. Bonds3

About 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole

3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole (PubChem CID 139016703) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole
PubChem CID139016703
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-17-11(7-9(16-17)8-4-5-8)21(19,20)18-6-2-3-10(18)12(13,14)15/h7-8,10H,2-6H2,1H3/t10-/m0/s1
InChIKeyPCBIWEBLQOGUQN-JTQLQIEISA-N
XLogP2.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The IUPAC name of 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole (CID 139016703) is 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole.
What is the SMILES notation for 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The canonical SMILES for 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole is Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole?
The InChIKey is PCBIWEBLQOGUQN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-17-11(7-9(16-17)8-4-5-8)21(19,20)18-6-2-3-10(18)12(13,14)15/h7-8,10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole?
3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole has a molecular weight of 323.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]sulfonylpyrazole is sourced from PubChem (CID 139016703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).