2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione

C10H13N3OS — CID 165468323

IUPAC2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
SMILESCC1NC(=S)Oc2cn(CC3CC3)nc21
InChIInChI=1S/C10H13N3OS/c1-6-9-8(14-10(15)11-6)5-13(12-9)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,15)
InChIKeyJNLFPROLHJBKQJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.62
Rot. Bonds2

About 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione

2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione (PubChem CID 165468323) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
PubChem CID165468323
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
SMILESCC1NC(=S)Oc2cn(CC3CC3)nc21
InChIInChI=1S/C10H13N3OS/c1-6-9-8(14-10(15)11-6)5-13(12-9)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,15)
InChIKeyJNLFPROLHJBKQJ-UHFFFAOYSA-N
XLogP1.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-methylcyclohexyl)methyl]pyrazol-3-amine
CID 165483608
2-(cyclopropylmethyl)-7-(ethoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 131650589
2-(cyclopropylmethyl)-4-methylindazole
CID 165121236
4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
CID 79784324
2-(cyclopentylmethyl)-7-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 121229600
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2-(cyclopropylmethyl)-6-methylindazole;ethane
CID 145062293
[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
CID 121229407
4-bromo-1-(cyclopropylmethyl)-3-[(2S)-3-fluorobutan-2-yl]oxypyrazole
CID 174270852
3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-4-(trifluoromethyl)pyrazole
CID 175828677
2-(cyclopentylmethyl)-7-(methoxymethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 155853209
1-(cyclopropylmethyl)-3-(difluoromethyl)pyrazole-4-carbonyl chloride
CID 146381615

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The IUPAC name of 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione (CID 165468323) is 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The canonical SMILES for 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione is CC1NC(=S)Oc2cn(CC3CC3)nc21.
What is the InChIKey of 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The InChIKey is JNLFPROLHJBKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-6-9-8(14-10(15)11-6)5-13(12-9)4-7-2-3-7/h5-7H,2-4H2,1H3,(H,11,15).
What are the key properties of 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione has a molecular weight of 223.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-methyl-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione is sourced from PubChem (CID 165468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).