1-methyl-5H-isochromeno[3,4-d]pyrazole

C11H10N2O — CID 177453045

IUPAC1-methyl-5H-isochromeno[3,4-d]pyrazole
SMILESCn1ncc2c1-c1ccccc1CO2
InChIInChI=1S/C11H10N2O/c1-13-11-9-5-3-2-4-8(9)7-14-10(11)6-12-13/h2-6H,7H2,1H3
InChIKeyUSZACAZBGAQFEU-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.98
Rot. Bonds

About 1-methyl-5H-isochromeno[3,4-d]pyrazole

1-methyl-5H-isochromeno[3,4-d]pyrazole (PubChem CID 177453045) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-methyl-5H-isochromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name1-methyl-5H-isochromeno[3,4-d]pyrazole
PubChem CID177453045
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-methyl-5H-isochromeno[3,4-d]pyrazole
SMILESCn1ncc2c1-c1ccccc1CO2
InChIInChI=1S/C11H10N2O/c1-13-11-9-5-3-2-4-8(9)7-14-10(11)6-12-13/h2-6H,7H2,1H3
InChIKeyUSZACAZBGAQFEU-UHFFFAOYSA-N
XLogP1.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5H-isochromeno[3,4-d]pyrazole?
The IUPAC name of 1-methyl-5H-isochromeno[3,4-d]pyrazole (CID 177453045) is 1-methyl-5H-isochromeno[3,4-d]pyrazole.
What is the SMILES notation for 1-methyl-5H-isochromeno[3,4-d]pyrazole?
The canonical SMILES for 1-methyl-5H-isochromeno[3,4-d]pyrazole is Cn1ncc2c1-c1ccccc1CO2.
What is the InChIKey of 1-methyl-5H-isochromeno[3,4-d]pyrazole?
The InChIKey is USZACAZBGAQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-13-11-9-5-3-2-4-8(9)7-14-10(11)6-12-13/h2-6H,7H2,1H3.
What are the key properties of 1-methyl-5H-isochromeno[3,4-d]pyrazole?
1-methyl-5H-isochromeno[3,4-d]pyrazole has a molecular weight of 186.21 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5H-isochromeno[3,4-d]pyrazole is sourced from PubChem (CID 177453045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).