ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C18H17FN4O2 — CID 133081341

IUPACethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccn2)nc1CNc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-2-25-18(24)15-12-23(17-5-3-4-10-20-17)22-16(15)11-21-14-8-6-13(19)7-9-14/h3-10,12,21H,2,11H2,1H3
InChIKeyPWJQOWGKZLBDBB-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.20
Rot. Bonds6

About ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 133081341) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID133081341
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Nameethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccn2)nc1CNc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2/c1-2-25-18(24)15-12-23(17-5-3-4-10-20-17)22-16(15)11-21-14-8-6-13(19)7-9-14/h3-10,12,21H,2,11H2,1H3
InChIKeyPWJQOWGKZLBDBB-UHFFFAOYSA-N
XLogP3.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 133081341) is ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccn2)nc1CNc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is PWJQOWGKZLBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-25-18(24)15-12-23(17-5-3-4-10-20-17)22-16(15)11-21-14-8-6-13(19)7-9-14/h3-10,12,21H,2,11H2,1H3.
What are the key properties of ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluoroanilino)methyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 133081341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).