methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate

C17H17F2N3O4 — CID 58875037

IUPACmethyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O4/c1-25-17(24)15-12(9-22(21-15)13-7-2-3-8-26-13)20-16(23)14-10(18)5-4-6-11(14)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,20,23)
InChIKeyDILBEDBHJKFLJF-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate

methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 58875037) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID58875037
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC Namemethyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H17F2N3O4/c1-25-17(24)15-12(9-22(21-15)13-7-2-3-8-26-13)20-16(23)14-10(18)5-4-6-11(14)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,20,23)
InChIKeyDILBEDBHJKFLJF-UHFFFAOYSA-N
XLogP2.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 58875037) is methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCCCO2)cc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is DILBEDBHJKFLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-25-17(24)15-12(9-22(21-15)13-7-2-3-8-26-13)20-16(23)14-10(18)5-4-6-11(14)19/h4-6,9,13H,2-3,7-8H2,1H3,(H,20,23).
What are the key properties of methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate?
methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 365.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 58875037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).