1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one

C13H13IN2O — CID 65491721

IUPAC1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(I)cc2)c1
InChIInChI=1S/C13H13IN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyRWANEKOKXWOXGK-UHFFFAOYSA-N
MW340.16 g/mol
LogP3.13
Rot. Bonds4

About 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one

1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one (PubChem CID 65491721) has the molecular formula C13H13IN2O and a molecular weight of 340.16 g/mol. Its IUPAC name is 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
PubChem CID65491721
Molecular FormulaC13H13IN2O
Molecular Weight340.16 g/mol
Exact Mass340.01
IUPAC Name1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2ccc(I)cc2)c1
InChIInChI=1S/C13H13IN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3
InChIKeyRWANEKOKXWOXGK-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one (CID 65491721) is 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(Cc2ccc(I)cc2)c1.
What is the InChIKey of 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is RWANEKOKXWOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O/c1-2-13(17)11-7-15-16(9-11)8-10-3-5-12(14)6-4-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one?
1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 340.16 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 65491721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).