6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one

C14H15ClN4O2 — CID 106757234

IUPAC6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccnn1C
InChIInChI=1S/C14H15ClN4O2/c1-8(12-3-4-16-19(12)2)17-10-6-13-11(5-9(10)15)18-14(20)7-21-13/h3-6,8,17H,7H2,1-2H3,(H,18,20)
InChIKeyYSEMLPNZVUBHTI-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.58
Rot. Bonds3

About 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one

6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 106757234) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
PubChem CID106757234
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccnn1C
InChIInChI=1S/C14H15ClN4O2/c1-8(12-3-4-16-19(12)2)17-10-6-13-11(5-9(10)15)18-14(20)7-21-13/h3-6,8,17H,7H2,1-2H3,(H,18,20)
InChIKeyYSEMLPNZVUBHTI-UHFFFAOYSA-N
XLogP2.58
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one (CID 106757234) is 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one is CC(Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccnn1C.
What is the InChIKey of 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is YSEMLPNZVUBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-8(12-3-4-16-19(12)2)17-10-6-13-11(5-9(10)15)18-14(20)7-21-13/h3-6,8,17H,7H2,1-2H3,(H,18,20).
What are the key properties of 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 306.75 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-(2-methylpyrazol-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 106757234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).