ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate

C14H16FN3O3 — CID 156826413

IUPACethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(F)nc2C)nn1C
InChIInChI=1S/C14H16FN3O3/c1-4-21-14(20)11-7-10(17-18(11)3)13(19)9-5-6-12(15)16-8(9)2/h5-7,13,19H,4H2,1-3H3
InChIKeyMGPOYXSNZSARBK-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.52
Rot. Bonds4

About ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate (PubChem CID 156826413) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate
PubChem CID156826413
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Nameethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(F)nc2C)nn1C
InChIInChI=1S/C14H16FN3O3/c1-4-21-14(20)11-7-10(17-18(11)3)13(19)9-5-6-12(15)16-8(9)2/h5-7,13,19H,4H2,1-3H3
InChIKeyMGPOYXSNZSARBK-UHFFFAOYSA-N
XLogP1.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
CID 172639005
Ethyl 3-(4-Fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 26597179
Ethyl 1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylate
CID 53491662
5-Fluoro-4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carboxylic acid
CID 66651555
Methyl 6-[(6-fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)(hydroxy)methyl]pyridine-2-carboxylate
CID 86704739
Ethyl 1-[(2-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-5-carboxylate
CID 90206257
4-(4-Fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid
CID 90382974
4-(5-Fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid
CID 90382977
Methyl 2-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxylate
CID 90383212
Ethyl 1-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 91872792
Ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carboxylate
CID 118062078
Methyl 5-(1,4-dimethylpyrazol-5-yl)-4-fluoropyridine-2-carboxylate
CID 118408814

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate (CID 156826413) is ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(O)c2ccc(F)nc2C)nn1C.
What is the InChIKey of ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is MGPOYXSNZSARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-4-21-14(20)11-7-10(17-18(11)3)13(19)9-5-6-12(15)16-8(9)2/h5-7,13,19H,4H2,1-3H3.
What are the key properties of ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 156826413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).