ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

C13H11F2N3O3 — CID 59733474

IUPACethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H11F2N3O3/c1-2-21-13(20)11-9(6-16-18-11)17-12(19)10-7(14)4-3-5-8(10)15/h3-6H,2H2,1H3,(H,16,18)(H,17,19)
InChIKeyAVQKSQVTLQLQIK-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.12
Rot. Bonds4

About ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate

ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 59733474) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
PubChem CID59733474
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nameethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C13H11F2N3O3/c1-2-21-13(20)11-9(6-16-18-11)17-12(19)10-7(14)4-3-5-8(10)15/h3-6H,2H2,1H3,(H,16,18)(H,17,19)
InChIKeyAVQKSQVTLQLQIK-UHFFFAOYSA-N
XLogP2.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate (CID 59733474) is ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is AVQKSQVTLQLQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-2-21-13(20)11-9(6-16-18-11)17-12(19)10-7(14)4-3-5-8(10)15/h3-6H,2H2,1H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate?
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 295.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59733474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).