2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

C17H13IN4O — CID 86725644

IUPAC2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCc1cc(I)ccc1COc1ccnn1-c1cc(C#N)ccn1
InChIInChI=1S/C17H13IN4O/c1-12-8-15(18)3-2-14(12)11-23-17-5-7-21-22(17)16-9-13(10-19)4-6-20-16/h2-9H,11H2,1H3
InChIKeyPWQQGVWTLFIRDT-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.63
Rot. Bonds4

About 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 86725644) has the molecular formula C17H13IN4O and a molecular weight of 416.22 g/mol. Its IUPAC name is 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID86725644
Molecular FormulaC17H13IN4O
Molecular Weight416.22 g/mol
Exact Mass416.01
IUPAC Name2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCc1cc(I)ccc1COc1ccnn1-c1cc(C#N)ccn1
InChIInChI=1S/C17H13IN4O/c1-12-8-15(18)3-2-14(12)11-23-17-5-7-21-22(17)16-9-13(10-19)4-6-20-16/h2-9H,11H2,1H3
InChIKeyPWQQGVWTLFIRDT-UHFFFAOYSA-N
XLogP3.63
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (CID 86725644) is 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is Cc1cc(I)ccc1COc1ccnn1-c1cc(C#N)ccn1.
What is the InChIKey of 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is PWQQGVWTLFIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O/c1-12-8-15(18)3-2-14(12)11-23-17-5-7-21-22(17)16-9-13(10-19)4-6-20-16/h2-9H,11H2,1H3.
What are the key properties of 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 416.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 86725644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).