ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate

C19H18FN3O2 — CID 162662589

IUPACethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nc1NCc1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-2-25-19(24)17-13-23(16-10-6-9-15(20)11-16)22-18(17)21-12-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,21,22)
InChIKeyLQTRURMSAOYVTQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.80
Rot. Bonds6

About ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate

ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 162662589) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
PubChem CID162662589
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Nameethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)nc1NCc1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-2-25-19(24)17-13-23(16-10-6-9-15(20)11-16)22-18(17)21-12-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,21,22)
InChIKeyLQTRURMSAOYVTQ-UHFFFAOYSA-N
XLogP3.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate (CID 162662589) is ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(F)c2)nc1NCc1ccccc1.
What is the InChIKey of ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is LQTRURMSAOYVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-2-25-19(24)17-13-23(16-10-6-9-15(20)11-16)22-18(17)21-12-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,21,22).
What are the key properties of ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate?
ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 162662589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).