ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate

C12H12ClN3O2 — CID 87480143

IUPACethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-6-15-16(8-10)7-9-3-4-11(13)14-5-9/h3-6,8H,2,7H2,1H3
InChIKeyQJDLXLWKMLWAFE-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.16
Rot. Bonds4

About ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate (PubChem CID 87480143) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate
PubChem CID87480143
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(Cl)nc2)c1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-6-15-16(8-10)7-9-3-4-11(13)14-5-9/h3-6,8H,2,7H2,1H3
InChIKeyQJDLXLWKMLWAFE-UHFFFAOYSA-N
XLogP2.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.16
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]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate (CID 87480143) is ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(Cl)nc2)c1.
What is the InChIKey of ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate?
The InChIKey is QJDLXLWKMLWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-12(17)10-6-15-16(8-10)7-9-3-4-11(13)14-5-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(6-chloro-3-pyridinyl)methyl]pyrazole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.16, 4 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]pyrazole-4-carboxylate is sourced from PubChem (CID 87480143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).