4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole

C7H11IN2O — CID 68572666

IUPAC4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole
SMILESCc1[nH]nc(OC(C)C)c1I
InChIInChI=1S/C7H11IN2O/c1-4(2)11-7-6(8)5(3)9-10-7/h4H,1-3H3,(H,9,10)
InChIKeyVNKRERFIICRRIS-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.11
Rot. Bonds2

About 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole

4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole (PubChem CID 68572666) has the molecular formula C7H11IN2O and a molecular weight of 266.08 g/mol. Its IUPAC name is 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole.

Molecular Properties

Compound Name4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole
PubChem CID68572666
Molecular FormulaC7H11IN2O
Molecular Weight266.08 g/mol
Exact Mass265.99
IUPAC Name4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole
SMILESCc1[nH]nc(OC(C)C)c1I
InChIInChI=1S/C7H11IN2O/c1-4(2)11-7-6(8)5(3)9-10-7/h4H,1-3H3,(H,9,10)
InChIKeyVNKRERFIICRRIS-UHFFFAOYSA-N
XLogP2.11
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole?
The IUPAC name of 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole (CID 68572666) is 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole.
What is the SMILES notation for 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole?
The canonical SMILES for 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole is Cc1[nH]nc(OC(C)C)c1I.
What is the InChIKey of 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole?
The InChIKey is VNKRERFIICRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2O/c1-4(2)11-7-6(8)5(3)9-10-7/h4H,1-3H3,(H,9,10).
What are the key properties of 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole?
4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole has a molecular weight of 266.08 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-3-propan-2-yloxy-1H-pyrazole is sourced from PubChem (CID 68572666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).