ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

C23H24F2N4O3 — CID 58851537

IUPACethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(F)c2F)cc1
InChIInChI=1S/C23H24F2N4O3/c1-5-32-21(30)14-9-11-15(12-10-14)29-19(13-18(28-29)23(2,3)4)27-22(31)26-17-8-6-7-16(24)20(17)25/h6-13H,5H2,1-4H3,(H2,26,27,31)
InChIKeyLQVFVUINPMMJDO-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.27
Rot. Bonds5

About ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate

ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (PubChem CID 58851537) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
PubChem CID58851537
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nameethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(F)c2F)cc1
InChIInChI=1S/C23H24F2N4O3/c1-5-32-21(30)14-9-11-15(12-10-14)29-19(13-18(28-29)23(2,3)4)27-22(31)26-17-8-6-7-16(24)20(17)25/h6-13H,5H2,1-4H3,(H2,26,27,31)
InChIKeyLQVFVUINPMMJDO-UHFFFAOYSA-N
XLogP5.27
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate (CID 58851537) is ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(F)c2F)cc1.
What is the InChIKey of ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
The InChIKey is LQVFVUINPMMJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-5-32-21(30)14-9-11-15(12-10-14)29-19(13-18(28-29)23(2,3)4)27-22(31)26-17-8-6-7-16(24)20(17)25/h6-13H,5H2,1-4H3,(H2,26,27,31).
What are the key properties of ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate?
ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 58851537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).