2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine

C12H14ClN3O — CID 163530191

IUPAC2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine
SMILESCCn1cc(Cc2cc(OC)cnc2Cl)cn1
InChIInChI=1S/C12H14ClN3O/c1-3-16-8-9(6-15-16)4-10-5-11(17-2)7-14-12(10)13/h5-8H,3-4H2,1-2H3
InChIKeyDSIBPXHQAVHDOR-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.55
Rot. Bonds4

About 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine

2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine (PubChem CID 163530191) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine.

Molecular Properties

Compound Name2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine
PubChem CID163530191
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine
SMILESCCn1cc(Cc2cc(OC)cnc2Cl)cn1
InChIInChI=1S/C12H14ClN3O/c1-3-16-8-9(6-15-16)4-10-5-11(17-2)7-14-12(10)13/h5-8H,3-4H2,1-2H3
InChIKeyDSIBPXHQAVHDOR-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.55
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-ethylpyrazol-4-yl)methyl]-5-methoxypyridine?
The IUPAC name of 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine (CID 163530191) is 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine.
What is the SMILES notation for 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine?
The canonical SMILES for 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine is CCn1cc(Cc2cc(OC)cnc2Cl)cn1.
What is the InChIKey of 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine?
The InChIKey is DSIBPXHQAVHDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-16-8-9(6-15-16)4-10-5-11(17-2)7-14-12(10)13/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine?
2-chloro-3-[(1-ethylpyrazol-4-yl)methyl]-5-methoxypyridine has a molecular weight of 251.72 g/mol, XLogP of 2.55, 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-ethylpyrazol-4-yl)methyl]-5-methoxypyridine is sourced from PubChem (CID 163530191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).