1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone

C15H16ClN3O2 — CID 71993834

IUPAC1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2cnn(C)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C15H16ClN3O2/c1-10-8-19(13-6-12(16)3-4-14(13)21-10)15(20)5-11-7-17-18(2)9-11/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyTZFUIBBFGCNIGK-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.43
Rot. Bonds2

About 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone

1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 71993834) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID71993834
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2cnn(C)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C15H16ClN3O2/c1-10-8-19(13-6-12(16)3-4-14(13)21-10)15(20)5-11-7-17-18(2)9-11/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyTZFUIBBFGCNIGK-UHFFFAOYSA-N
XLogP2.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone (CID 71993834) is 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone is CC1CN(C(=O)Cc2cnn(C)c2)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is TZFUIBBFGCNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10-8-19(13-6-12(16)3-4-14(13)21-10)15(20)5-11-7-17-18(2)9-11/h3-4,6-7,9-10H,5,8H2,1-2H3.
What are the key properties of 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 305.77 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 71993834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).