methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate

C16H12FN3O2 — CID 66679523

IUPACmethyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cn2)nc1-c1ccccc1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)13-10-20(14-8-7-12(17)9-18-14)19-15(13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyALPSFAAHFCLHMM-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.86
Rot. Bonds3

About methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate

methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate (PubChem CID 66679523) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate
PubChem CID66679523
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Namemethyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cn2)nc1-c1ccccc1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)13-10-20(14-8-7-12(17)9-18-14)19-15(13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyALPSFAAHFCLHMM-UHFFFAOYSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate (CID 66679523) is methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccc(F)cn2)nc1-c1ccccc1.
What is the InChIKey of methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate?
The InChIKey is ALPSFAAHFCLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-22-16(21)13-10-20(14-8-7-12(17)9-18-14)19-15(13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate?
methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate has a molecular weight of 297.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-fluoro-2-pyridinyl)-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 66679523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).