ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate

C18H14FN5O2 — CID 140823868

IUPACethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate
SMILES[C-]#[N+]c1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(=O)OCC)n2)c1
InChIInChI=1S/C18H14FN5O2/c1-3-26-18(25)15-8-9-24(23-15)17-11-14(20-2)10-16(22-17)21-13-6-4-12(19)5-7-13/h4-11H,3H2,1H3,(H,21,22)
InChIKeyFTODBANLRLYGKY-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.88
Rot. Bonds5

About ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate

ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate (PubChem CID 140823868) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate
PubChem CID140823868
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Nameethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate
SMILES[C-]#[N+]c1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(=O)OCC)n2)c1
InChIInChI=1S/C18H14FN5O2/c1-3-26-18(25)15-8-9-24(23-15)17-11-14(20-2)10-16(22-17)21-13-6-4-12(19)5-7-13/h4-11H,3H2,1H3,(H,21,22)
InChIKeyFTODBANLRLYGKY-UHFFFAOYSA-N
XLogP3.88
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
Methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 71534824
US11208400, Example 83
CID 134440649
US9687479, 21 ethyl 3-[(4-fluorophenyl)methyl]amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 133081341
Ethyl 7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19916055
methyl 1-[6-(2,6-difluoroanilino)-4-pyrimidinyl]-5-ethyl-1H-pyrazole-4-carboxylate
CID 15944235
Ethyl 1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylate
CID 22427678
ethyl 4-[[[2-(dimethylamino)-3-pyridinyl]methylamino]methyl]-1H-pyrazole-5-carboxylate
CID 28312063
Ethyl 1-(pyridin-2-YL)-5-[3-(2,3,5-trifluorobenzamido)phenyl]-1H-pyrazole-3-carboxylate
CID 46094128
Ethyl 1-[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 49665821
3-Phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate
CID 86813130
[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
CID 97236826

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate (CID 140823868) is ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate is [C-]#[N+]c1cc(Nc2ccc(F)cc2)nc(-n2ccc(C(=O)OCC)n2)c1.
What is the InChIKey of ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate?
The InChIKey is FTODBANLRLYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-3-26-18(25)15-8-9-24(23-15)17-11-14(20-2)10-16(22-17)21-13-6-4-12(19)5-7-13/h4-11H,3H2,1H3,(H,21,22).
What are the key properties of ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate?
ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-fluoroanilino)-4-isocyano-2-pyridinyl]pyrazole-3-carboxylate is sourced from PubChem (CID 140823868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).