N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide

C13H18F2N4O2 — CID 136544125

IUPACN-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
SMILESCn1cc(NC(=O)N2CCOCC(F)(F)C2)c(C2CC2)n1
InChIInChI=1S/C13H18F2N4O2/c1-18-6-10(11(17-18)9-2-3-9)16-12(20)19-4-5-21-8-13(14,15)7-19/h6,9H,2-5,7-8H2,1H3,(H,16,20)
InChIKeyTYNZUFSOCIDUDH-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.80
Rot. Bonds2

About N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide

N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide (PubChem CID 136544125) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
PubChem CID136544125
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC NameN-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
SMILESCn1cc(NC(=O)N2CCOCC(F)(F)C2)c(C2CC2)n1
InChIInChI=1S/C13H18F2N4O2/c1-18-6-10(11(17-18)9-2-3-9)16-12(20)19-4-5-21-8-13(14,15)7-19/h6,9H,2-5,7-8H2,1H3,(H,16,20)
InChIKeyTYNZUFSOCIDUDH-UHFFFAOYSA-N
XLogP1.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide (CID 136544125) is N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide is Cn1cc(NC(=O)N2CCOCC(F)(F)C2)c(C2CC2)n1.
What is the InChIKey of N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The InChIKey is TYNZUFSOCIDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-18-6-10(11(17-18)9-2-3-9)16-12(20)19-4-5-21-8-13(14,15)7-19/h6,9H,2-5,7-8H2,1H3,(H,16,20).
What are the key properties of N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-methylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 136544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).