1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole

C14H17IN2O — CID 79784357

IUPAC1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole
SMILESCCOCCCn1cc(-c2ccc(I)cc2)cn1
InChIInChI=1S/C14H17IN2O/c1-2-18-9-3-8-17-11-13(10-16-17)12-4-6-14(15)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyRDNHAMIRJBMDEQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole

1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole (PubChem CID 79784357) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole
PubChem CID79784357
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole
SMILESCCOCCCn1cc(-c2ccc(I)cc2)cn1
InChIInChI=1S/C14H17IN2O/c1-2-18-9-3-8-17-11-13(10-16-17)12-4-6-14(15)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyRDNHAMIRJBMDEQ-UHFFFAOYSA-N
XLogP3.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole?
The IUPAC name of 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole (CID 79784357) is 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole.
What is the SMILES notation for 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole?
The canonical SMILES for 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole is CCOCCCn1cc(-c2ccc(I)cc2)cn1.
What is the InChIKey of 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole?
The InChIKey is RDNHAMIRJBMDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-2-18-9-3-8-17-11-13(10-16-17)12-4-6-14(15)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole?
1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole has a molecular weight of 356.21 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole is sourced from PubChem (CID 79784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).