4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one

C13H13ClN4O2 — CID 62138640

IUPAC4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESNc1cnn(CCN2C(=O)COc3ccc(Cl)cc32)c1
InChIInChI=1S/C13H13ClN4O2/c14-9-1-2-12-11(5-9)18(13(19)8-20-12)4-3-17-7-10(15)6-16-17/h1-2,5-7H,3-4,8,15H2
InChIKeyIDDGOOXYOKSNPZ-UHFFFAOYSA-N
MW292.73 g/mol
LogP1.54
Rot. Bonds3

About 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one

4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 62138640) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID62138640
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one
SMILESNc1cnn(CCN2C(=O)COc3ccc(Cl)cc32)c1
InChIInChI=1S/C13H13ClN4O2/c14-9-1-2-12-11(5-9)18(13(19)8-20-12)4-3-17-7-10(15)6-16-17/h1-2,5-7H,3-4,8,15H2
InChIKeyIDDGOOXYOKSNPZ-UHFFFAOYSA-N
XLogP1.54
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one (CID 62138640) is 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one is Nc1cnn(CCN2C(=O)COc3ccc(Cl)cc32)c1.
What is the InChIKey of 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is IDDGOOXYOKSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-9-1-2-12-11(5-9)18(13(19)8-20-12)4-3-17-7-10(15)6-16-17/h1-2,5-7H,3-4,8,15H2.
What are the key properties of 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one?
4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 292.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 62138640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).