methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate

C11H9ClFN3O2 — CID 90391467

IUPACmethyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(CF)nn1-c1ncccc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-18-11(17)9-5-7(6-13)15-16(9)10-8(12)3-2-4-14-10/h2-5H,6H2,1H3
InChIKeyVHKOTVUGSLKSEM-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.18
Rot. Bonds3

About methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate

methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate (PubChem CID 90391467) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate
PubChem CID90391467
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Namemethyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(CF)nn1-c1ncccc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-18-11(17)9-5-7(6-13)15-16(9)10-8(12)3-2-4-14-10/h2-5H,6H2,1H3
InChIKeyVHKOTVUGSLKSEM-UHFFFAOYSA-N
XLogP2.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate (CID 90391467) is methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate is COC(=O)c1cc(CF)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate?
The InChIKey is VHKOTVUGSLKSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-18-11(17)9-5-7(6-13)15-16(9)10-8(12)3-2-4-14-10/h2-5H,6H2,1H3.
What are the key properties of methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate?
methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 90391467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).