5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine

C12H7ClIN5S — CID 58302296

IUPAC5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine
SMILESClc1ccc(Sc2cn(-c3cncnc3)nc2I)nc1
InChIInChI=1S/C12H7ClIN5S/c13-8-1-2-11(17-3-8)20-10-6-19(18-12(10)14)9-4-15-7-16-5-9/h1-7H
InChIKeyJKUDSKRHRXUBME-UHFFFAOYSA-N
MW415.65 g/mol
LogP3.47
Rot. Bonds3

About 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine

5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine (PubChem CID 58302296) has the molecular formula C12H7ClIN5S and a molecular weight of 415.65 g/mol. Its IUPAC name is 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine
PubChem CID58302296
Molecular FormulaC12H7ClIN5S
Molecular Weight415.65 g/mol
Exact Mass414.92
IUPAC Name5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine
SMILESClc1ccc(Sc2cn(-c3cncnc3)nc2I)nc1
InChIInChI=1S/C12H7ClIN5S/c13-8-1-2-11(17-3-8)20-10-6-19(18-12(10)14)9-4-15-7-16-5-9/h1-7H
InChIKeyJKUDSKRHRXUBME-UHFFFAOYSA-N
XLogP3.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine?
The IUPAC name of 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine (CID 58302296) is 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine.
What is the SMILES notation for 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine?
The canonical SMILES for 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine is Clc1ccc(Sc2cn(-c3cncnc3)nc2I)nc1.
What is the InChIKey of 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine?
The InChIKey is JKUDSKRHRXUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClIN5S/c13-8-1-2-11(17-3-8)20-10-6-19(18-12(10)14)9-4-15-7-16-5-9/h1-7H.
What are the key properties of 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine?
5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine has a molecular weight of 415.65 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloro-2-pyridinyl)sulfanyl]-3-iodopyrazol-1-yl]pyrimidine is sourced from PubChem (CID 58302296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).