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

C13H19N7O3S — CID 91911174

IUPAC(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3n[nH]c(C)n3)C2)cn1
InChIInChI=1S/C13H19N7O3S/c1-3-19-5-9(4-15-19)24(22,23)20-6-10(12(14)21)11(7-20)13-16-8(2)17-18-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,21)(H,16,17,18)/t10-,11-/m1/s1
InChIKeyJBPHPNRAHOOBEL-GHMZBOCLSA-N
MW353.41 g/mol
LogP-0.78
Rot. Bonds5

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

(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911174) has the molecular formula C13H19N7O3S and a molecular weight of 353.41 g/mol. Its IUPAC name is (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911174
Molecular FormulaC13H19N7O3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3n[nH]c(C)n3)C2)cn1
InChIInChI=1S/C13H19N7O3S/c1-3-19-5-9(4-15-19)24(22,23)20-6-10(12(14)21)11(7-20)13-16-8(2)17-18-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,21)(H,16,17,18)/t10-,11-/m1/s1
InChIKeyJBPHPNRAHOOBEL-GHMZBOCLSA-N
XLogP-0.78
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911174) is (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is CCn1cc(S(=O)(=O)N2C[C@@H](C(N)=O)[C@H](c3n[nH]c(C)n3)C2)cn1.
What is the InChIKey of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is JBPHPNRAHOOBEL-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H19N7O3S/c1-3-19-5-9(4-15-19)24(22,23)20-6-10(12(14)21)11(7-20)13-16-8(2)17-18-13/h4-5,10-11H,3,6-7H2,1-2H3,(H2,14,21)(H,16,17,18)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 353.41 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).