(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol

C12H17N5OS — CID 155493377

IUPAC(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nnc(C)s3)C[C@H]2O)n[nH]1
InChIInChI=1S/C12H17N5OS/c1-7-3-10(15-13-7)4-9-5-17(6-11(9)18)12-16-14-8(2)19-12/h3,9,11,18H,4-6H2,1-2H3,(H,13,15)/t9-,11-/m1/s1
InChIKeyKAIFIKWFPJMYPC-MWLCHTKSSA-N
MW279.37 g/mol
LogP0.92
Rot. Bonds3

About (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol

(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol (PubChem CID 155493377) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
PubChem CID155493377
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nnc(C)s3)C[C@H]2O)n[nH]1
InChIInChI=1S/C12H17N5OS/c1-7-3-10(15-13-7)4-9-5-17(6-11(9)18)12-16-14-8(2)19-12/h3,9,11,18H,4-6H2,1-2H3,(H,13,15)/t9-,11-/m1/s1
InChIKeyKAIFIKWFPJMYPC-MWLCHTKSSA-N
XLogP0.92
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol (CID 155493377) is (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(c3nnc(C)s3)C[C@H]2O)n[nH]1.
What is the InChIKey of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol?
The InChIKey is KAIFIKWFPJMYPC-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-7-3-10(15-13-7)4-9-5-17(6-11(9)18)12-16-14-8(2)19-12/h3,9,11,18H,4-6H2,1-2H3,(H,13,15)/t9-,11-/m1/s1.
What are the key properties of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol?
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol has a molecular weight of 279.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 155493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).