(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

C15H15N7OS — CID 124565533

IUPAC(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCn1cc(N2CC[C@@H](Sc3n[nH]c(-c4ccccn4)n3)C2=O)cn1
InChIInChI=1S/C15H15N7OS/c1-21-9-10(8-17-21)22-7-5-12(14(22)23)24-15-18-13(19-20-15)11-4-2-3-6-16-11/h2-4,6,8-9,12H,5,7H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyKBPZJKVAQZIEHB-GFCCVEGCSA-N
MW341.40 g/mol
LogP1.50
Rot. Bonds4

About (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (PubChem CID 124565533) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
PubChem CID124565533
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCn1cc(N2CC[C@@H](Sc3n[nH]c(-c4ccccn4)n3)C2=O)cn1
InChIInChI=1S/C15H15N7OS/c1-21-9-10(8-17-21)22-7-5-12(14(22)23)24-15-18-13(19-20-15)11-4-2-3-6-16-11/h2-4,6,8-9,12H,5,7H2,1H3,(H,18,19,20)/t12-/m1/s1
InChIKeyKBPZJKVAQZIEHB-GFCCVEGCSA-N
XLogP1.50
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (CID 124565533) is (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is Cn1cc(N2CC[C@@H](Sc3n[nH]c(-c4ccccn4)n3)C2=O)cn1.
What is the InChIKey of (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The InChIKey is KBPZJKVAQZIEHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-21-9-10(8-17-21)22-7-5-12(14(22)23)24-15-18-13(19-20-15)11-4-2-3-6-16-11/h2-4,6,8-9,12H,5,7H2,1H3,(H,18,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
(3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one has a molecular weight of 341.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylpyrazol-4-yl)-3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is sourced from PubChem (CID 124565533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).