4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine

C8H6ClIN4 — CID 66318434

IUPAC4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine
SMILESCc1nn(-c2ncncc2I)cc1Cl
InChIInChI=1S/C8H6ClIN4/c1-5-6(9)3-14(13-5)8-7(10)2-11-4-12-8/h2-4H,1H3
InChIKeyQNCIXDCYJGYBNB-UHFFFAOYSA-N
MW320.52 g/mol
LogP2.23
Rot. Bonds1

About 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine

4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine (PubChem CID 66318434) has the molecular formula C8H6ClIN4 and a molecular weight of 320.52 g/mol. Its IUPAC name is 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine
PubChem CID66318434
Molecular FormulaC8H6ClIN4
Molecular Weight320.52 g/mol
Exact Mass319.93
IUPAC Name4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine
SMILESCc1nn(-c2ncncc2I)cc1Cl
InChIInChI=1S/C8H6ClIN4/c1-5-6(9)3-14(13-5)8-7(10)2-11-4-12-8/h2-4H,1H3
InChIKeyQNCIXDCYJGYBNB-UHFFFAOYSA-N
XLogP2.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine?
The IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine (CID 66318434) is 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine is Cc1nn(-c2ncncc2I)cc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine?
The InChIKey is QNCIXDCYJGYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIN4/c1-5-6(9)3-14(13-5)8-7(10)2-11-4-12-8/h2-4H,1H3.
What are the key properties of 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine?
4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine has a molecular weight of 320.52 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylpyrazol-1-yl)-5-iodopyrimidine is sourced from PubChem (CID 66318434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).