(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone

C12H11IN2O2 — CID 115809643

IUPAC(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
SMILESCOc1cnn(C)c1C(=O)c1ccccc1I
InChIInChI=1S/C12H11IN2O2/c1-15-11(10(17-2)7-14-15)12(16)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyCRKJYXZASDOWDB-UHFFFAOYSA-N
MW342.14 g/mol
LogP2.26
Rot. Bonds3

About (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone

(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone (PubChem CID 115809643) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
PubChem CID115809643
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
SMILESCOc1cnn(C)c1C(=O)c1ccccc1I
InChIInChI=1S/C12H11IN2O2/c1-15-11(10(17-2)7-14-15)12(16)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyCRKJYXZASDOWDB-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-iodophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 115810541
(5-chloro-2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114029983
(4-methoxy-1-methylpyrazol-5-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 114671270
(2,4-dibromophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 107944797
(3-chloro-4-pyridinyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 105132801
(4-bromo-2-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809747
4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 46398720
(4-aminophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114668105
methyl 4-methoxy-1-methylpyrazole-5-carboxylate
CID 106942430
(4-methoxy-1-methylpyrazol-5-yl)-(1,3-thiazol-5-yl)methanone
CID 114641738
(4-methoxy-1-methylpyrazol-5-yl)-(3-methoxythiophen-2-yl)methanone
CID 115809517
(4-tert-butylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809508

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The IUPAC name of (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone (CID 115809643) is (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone is COc1cnn(C)c1C(=O)c1ccccc1I.
What is the InChIKey of (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone?
The InChIKey is CRKJYXZASDOWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-15-11(10(17-2)7-14-15)12(16)8-5-3-4-6-9(8)13/h3-7H,1-2H3.
What are the key properties of (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone?
(2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone has a molecular weight of 342.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 115809643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).