ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate

C20H19FN4O3 — CID 55742788

IUPACethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H19FN4O3/c1-2-28-19(26)18-10-11-25(24-18)17-5-3-4-16(12-17)23-20(27)22-13-14-6-8-15(21)9-7-14/h3-12H,2,13H2,1H3,(H2,22,23,27)
InChIKeyQMZOIKLHYACIPD-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.51
Rot. Bonds6

About ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate (PubChem CID 55742788) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
PubChem CID55742788
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Nameethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H19FN4O3/c1-2-28-19(26)18-10-11-25(24-18)17-5-3-4-16(12-17)23-20(27)22-13-14-6-8-15(21)9-7-14/h3-12H,2,13H2,1H3,(H2,22,23,27)
InChIKeyQMZOIKLHYACIPD-UHFFFAOYSA-N
XLogP3.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate (CID 55742788) is ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
The InChIKey is QMZOIKLHYACIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-2-28-19(26)18-10-11-25(24-18)17-5-3-4-16(12-17)23-20(27)22-13-14-6-8-15(21)9-7-14/h3-12H,2,13H2,1H3,(H2,22,23,27).
What are the key properties of ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55742788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).