N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide

C16H17F2N3O3 — CID 71935764

IUPACN-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESCc1cnn(Cc2cc(F)ccc2F)c1NC(=O)C1COCCO1
InChIInChI=1S/C16H17F2N3O3/c1-10-7-19-21(8-11-6-12(17)2-3-13(11)18)15(10)20-16(22)14-9-23-4-5-24-14/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,20,22)
InChIKeyWCDSPGMVTKHEPH-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.87
Rot. Bonds4

About N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide

N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide (PubChem CID 71935764) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
PubChem CID71935764
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC NameN-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESCc1cnn(Cc2cc(F)ccc2F)c1NC(=O)C1COCCO1
InChIInChI=1S/C16H17F2N3O3/c1-10-7-19-21(8-11-6-12(17)2-3-13(11)18)15(10)20-16(22)14-9-23-4-5-24-14/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,20,22)
InChIKeyWCDSPGMVTKHEPH-UHFFFAOYSA-N
XLogP1.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide (CID 71935764) is N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide is Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)C1COCCO1.
What is the InChIKey of N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is WCDSPGMVTKHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-10-7-19-21(8-11-6-12(17)2-3-13(11)18)15(10)20-16(22)14-9-23-4-5-24-14/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,20,22).
What are the key properties of N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 71935764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).