2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine

C16H14ClN3O — CID 137373649

IUPAC2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
SMILESCOc1ccc(Cn2cc(-c3cccnc3Cl)cn2)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-6-4-12(5-7-14)10-20-11-13(9-19-20)15-3-2-8-18-16(15)17/h2-9,11H,10H2,1H3
InChIKeyIMRZQMCBSASOEH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine

2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine (PubChem CID 137373649) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
PubChem CID137373649
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine
SMILESCOc1ccc(Cn2cc(-c3cccnc3Cl)cn2)cc1
InChIInChI=1S/C16H14ClN3O/c1-21-14-6-4-12(5-7-14)10-20-11-13(9-19-20)15-3-2-8-18-16(15)17/h2-9,11H,10H2,1H3
InChIKeyIMRZQMCBSASOEH-UHFFFAOYSA-N
XLogP3.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine?
The IUPAC name of 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine (CID 137373649) is 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine.
What is the SMILES notation for 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine?
The canonical SMILES for 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine is COc1ccc(Cn2cc(-c3cccnc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine?
The InChIKey is IMRZQMCBSASOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-21-14-6-4-12(5-7-14)10-20-11-13(9-19-20)15-3-2-8-18-16(15)17/h2-9,11H,10H2,1H3.
What are the key properties of 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine?
2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine has a molecular weight of 299.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyridine is sourced from PubChem (CID 137373649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).