ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate

C18H16ClN3O2 — CID 139071141

IUPACethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H16ClN3O2/c1-2-24-18(23)16-10-15(14-6-4-3-5-7-14)21-22(16)12-13-8-9-17(19)20-11-13/h3-11H,2,12H2,1H3
InChIKeyXPPSYWHPBWCVQQ-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 139071141) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate
PubChem CID139071141
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C18H16ClN3O2/c1-2-24-18(23)16-10-15(14-6-4-3-5-7-14)21-22(16)12-13-8-9-17(19)20-11-13/h3-11H,2,12H2,1H3
InChIKeyXPPSYWHPBWCVQQ-UHFFFAOYSA-N
XLogP3.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate (CID 139071141) is ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is XPPSYWHPBWCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-2-24-18(23)16-10-15(14-6-4-3-5-7-14)21-22(16)12-13-8-9-17(19)20-11-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 341.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-3-pyridinyl)methyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 139071141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).