ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

C13H10ClF2N3O3 — CID 75501249

IUPACethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C13H10ClF2N3O3/c1-2-22-13(21)10-5-11(19-18-10)17-12(20)6-3-9(16)7(14)4-8(6)15/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyDUDOPDAZNHFXHW-UHFFFAOYSA-N
MW329.69 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 75501249) has the molecular formula C13H10ClF2N3O3 and a molecular weight of 329.69 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
PubChem CID75501249
Molecular FormulaC13H10ClF2N3O3
Molecular Weight329.69 g/mol
Exact Mass329.04
IUPAC Nameethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(F)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C13H10ClF2N3O3/c1-2-22-13(21)10-5-11(19-18-10)17-12(20)6-3-9(16)7(14)4-8(6)15/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyDUDOPDAZNHFXHW-UHFFFAOYSA-N
XLogP2.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (CID 75501249) is ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(F)c(Cl)cc2F)n[nH]1.
What is the InChIKey of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is DUDOPDAZNHFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O3/c1-2-22-13(21)10-5-11(19-18-10)17-12(20)6-3-9(16)7(14)4-8(6)15/h3-5H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 329.69 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 75501249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).