(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide

C13H18N6O4S — CID 91911121

IUPAC(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3nc(C)no3)C2)cn1
InChIInChI=1S/C13H18N6O4S/c1-3-18-5-9(4-15-18)24(21,22)19-6-10(12(14)20)11(7-19)13-16-8(2)17-23-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,20)/t10-,11-/m1/s1
InChIKeyNLPXYMOOVXYXTL-GHMZBOCLSA-N
MW354.39 g/mol
LogP-0.52
Rot. Bonds5

About (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 91911121) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID91911121
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3nc(C)no3)C2)cn1
InChIInChI=1S/C13H18N6O4S/c1-3-18-5-9(4-15-18)24(21,22)19-6-10(12(14)20)11(7-19)13-16-8(2)17-23-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,20)/t10-,11-/m1/s1
InChIKeyNLPXYMOOVXYXTL-GHMZBOCLSA-N
XLogP-0.52
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide (CID 91911121) is (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide is CCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3nc(C)no3)C2)cn1.
What is the InChIKey of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is NLPXYMOOVXYXTL-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-3-18-5-9(4-15-18)24(21,22)19-6-10(12(14)20)11(7-19)13-16-8(2)17-23-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 354.39 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).