1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

C14H11IN2O2 — CID 1021428

IUPAC1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1ccc(I)cc1
InChIInChI=1S/C14H11IN2O2/c1-8-7-12(18)19-14-13(8)9(2)16-17(14)11-5-3-10(15)4-6-11/h3-7H,1-2H3
InChIKeyBCRKDEFJVMIPAH-UHFFFAOYSA-N
MW366.16 g/mol
LogP3.20
Rot. Bonds1

About 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (PubChem CID 1021428) has the molecular formula C14H11IN2O2 and a molecular weight of 366.16 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
PubChem CID1021428
Molecular FormulaC14H11IN2O2
Molecular Weight366.16 g/mol
Exact Mass365.99
IUPAC Name1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1ccc(I)cc1
InChIInChI=1S/C14H11IN2O2/c1-8-7-12(18)19-14-13(8)9(2)16-17(14)11-5-3-10(15)4-6-11/h3-7H,1-2H3
InChIKeyBCRKDEFJVMIPAH-UHFFFAOYSA-N
XLogP3.20
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 53.20
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 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (CID 1021428) is 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2-c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The InChIKey is BCRKDEFJVMIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2/c1-8-7-12(18)19-14-13(8)9(2)16-17(14)11-5-3-10(15)4-6-11/h3-7H,1-2H3.
What are the key properties of 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one has a molecular weight of 366.16 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 1021428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).