methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate

C17H15F2N5O2 — CID 15944235

IUPACmethyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OC)cnn1-c1cc(Nc2c(F)cccc2F)ncn1
InChIInChI=1S/C17H15F2N5O2/c1-3-13-10(17(25)26-2)8-22-24(13)15-7-14(20-9-21-15)23-16-11(18)5-4-6-12(16)19/h4-9H,3H2,1-2H3,(H,20,21,23)
InChIKeySJBIOKUZYFWVFT-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.03
Rot. Bonds5

About methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate

methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate (PubChem CID 15944235) has the molecular formula C17H15F2N5O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate
PubChem CID15944235
Molecular FormulaC17H15F2N5O2
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Namemethyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OC)cnn1-c1cc(Nc2c(F)cccc2F)ncn1
InChIInChI=1S/C17H15F2N5O2/c1-3-13-10(17(25)26-2)8-22-24(13)15-7-14(20-9-21-15)23-16-11(18)5-4-6-12(16)19/h4-9H,3H2,1-2H3,(H,20,21,23)
InChIKeySJBIOKUZYFWVFT-UHFFFAOYSA-N
XLogP3.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate (CID 15944235) is methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate is CCc1c(C(=O)OC)cnn1-c1cc(Nc2c(F)cccc2F)ncn1.
What is the InChIKey of methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate?
The InChIKey is SJBIOKUZYFWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O2/c1-3-13-10(17(25)26-2)8-22-24(13)15-7-14(20-9-21-15)23-16-11(18)5-4-6-12(16)19/h4-9H,3H2,1-2H3,(H,20,21,23).
What are the key properties of methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate?
methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate has a molecular weight of 359.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(2,6-difluoroanilino)pyrimidin-4-yl]-5-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 15944235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).