(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate

C17H14ClN3O2 — CID 46542882

IUPAC(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESO=C(Cc1cnn(-c2ccccc2)c1)OCc1ccc(Cl)nc1
InChIInChI=1S/C17H14ClN3O2/c18-16-7-6-13(9-19-16)12-23-17(22)8-14-10-20-21(11-14)15-4-2-1-3-5-15/h1-7,9-11H,8,12H2
InChIKeySAEBDSLERVPXKW-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.21
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate

(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate (PubChem CID 46542882) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate
PubChem CID46542882
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESO=C(Cc1cnn(-c2ccccc2)c1)OCc1ccc(Cl)nc1
InChIInChI=1S/C17H14ClN3O2/c18-16-7-6-13(9-19-16)12-23-17(22)8-14-10-20-21(11-14)15-4-2-1-3-5-15/h1-7,9-11H,8,12H2
InChIKeySAEBDSLERVPXKW-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 32935322
(4-carbamoylphenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 27318826
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32935657
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 32933840
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 31022186
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32934667
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32935783
(2-chloro-6-fluorophenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441869

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate (CID 46542882) is (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate is O=C(Cc1cnn(-c2ccccc2)c1)OCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The InChIKey is SAEBDSLERVPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-16-7-6-13(9-19-16)12-23-17(22)8-14-10-20-21(11-14)15-4-2-1-3-5-15/h1-7,9-11H,8,12H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
(6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate has a molecular weight of 327.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 2-(1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 46542882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).