3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one

C12H10N2O2 — CID 13285472

IUPAC3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one
SMILESCn1ncc2c1COc1ccccc1C2=O
InChIInChI=1S/C12H10N2O2/c1-14-10-7-16-11-5-3-2-4-8(11)12(15)9(10)6-13-14/h2-6H,7H2,1H3
InChIKeyOBOPYLUPEGFKCC-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.54
Rot. Bonds

About 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one

3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one (PubChem CID 13285472) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one.

Molecular Properties

Compound Name3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one
PubChem CID13285472
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one
SMILESCn1ncc2c1COc1ccccc1C2=O
InChIInChI=1S/C12H10N2O2/c1-14-10-7-16-11-5-3-2-4-8(11)12(15)9(10)6-13-14/h2-6H,7H2,1H3
InChIKeyOBOPYLUPEGFKCC-UHFFFAOYSA-N
XLogP1.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one?
The IUPAC name of 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one (CID 13285472) is 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one.
What is the SMILES notation for 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one?
The canonical SMILES for 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one is Cn1ncc2c1COc1ccccc1C2=O.
What is the InChIKey of 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one?
The InChIKey is OBOPYLUPEGFKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-14-10-7-16-11-5-3-2-4-8(11)12(15)9(10)6-13-14/h2-6H,7H2,1H3.
What are the key properties of 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one?
3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one has a molecular weight of 214.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-[1]benzoxepino[4,3-d]pyrazol-10-one is sourced from PubChem (CID 13285472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).