1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde

C15H15IN2O — CID 63162885

IUPAC1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2ccccc2I)n1
InChIInChI=1S/C15H15IN2O/c1-10(11-6-7-11)18-8-12(9-19)15(17-18)13-4-2-3-5-14(13)16/h2-5,8-11H,6-7H2,1H3
InChIKeyHBDZRIHDJFYFBG-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.94
Rot. Bonds4

About 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde (PubChem CID 63162885) has the molecular formula C15H15IN2O and a molecular weight of 366.20 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde
PubChem CID63162885
Molecular FormulaC15H15IN2O
Molecular Weight366.20 g/mol
Exact Mass366.02
IUPAC Name1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2ccccc2I)n1
InChIInChI=1S/C15H15IN2O/c1-10(11-6-7-11)18-8-12(9-19)15(17-18)13-4-2-3-5-14(13)16/h2-5,8-11H,6-7H2,1H3
InChIKeyHBDZRIHDJFYFBG-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde (CID 63162885) is 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(-c2ccccc2I)n1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde?
The InChIKey is HBDZRIHDJFYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O/c1-10(11-6-7-11)18-8-12(9-19)15(17-18)13-4-2-3-5-14(13)16/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde has a molecular weight of 366.20 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63162885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).