ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate

C21H18FN5O2 — CID 138595163

IUPACethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(-c3cn[nH]c3)c2)n(-c2cccc(C)n2)n1
InChIInChI=1S/C21H18FN5O2/c1-3-29-21(28)18-10-19(27(26-18)20-6-4-5-13(2)25-20)14-7-8-17(22)16(9-14)15-11-23-24-12-15/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyNUMARRKNBRFBDS-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.95
Rot. Bonds5

About ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate

ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 138595163) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID138595163
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Nameethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)c(-c3cn[nH]c3)c2)n(-c2cccc(C)n2)n1
InChIInChI=1S/C21H18FN5O2/c1-3-29-21(28)18-10-19(27(26-18)20-6-4-5-13(2)25-20)14-7-8-17(22)16(9-14)15-11-23-24-12-15/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyNUMARRKNBRFBDS-UHFFFAOYSA-N
XLogP3.95
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate (CID 138595163) is ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c(-c3cn[nH]c3)c2)n(-c2cccc(C)n2)n1.
What is the InChIKey of ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is NUMARRKNBRFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-3-29-21(28)18-10-19(27(26-18)20-6-4-5-13(2)25-20)14-7-8-17(22)16(9-14)15-11-23-24-12-15/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate?
ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-fluoro-3-(1H-pyrazol-4-yl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 138595163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).