3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C12H15N3O — CID 71996907

IUPAC3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cnn(Cc2noc3c2CCCC3)c1
InChIInChI=1S/C12H15N3O/c1-9-6-13-15(7-9)8-11-10-4-2-3-5-12(10)16-14-11/h6-7H,2-5,8H2,1H3
InChIKeyBUHPWEARWDDWCB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.11
Rot. Bonds2

About 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 71996907) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID71996907
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1cnn(Cc2noc3c2CCCC3)c1
InChIInChI=1S/C12H15N3O/c1-9-6-13-15(7-9)8-11-10-4-2-3-5-12(10)16-14-11/h6-7H,2-5,8H2,1H3
InChIKeyBUHPWEARWDDWCB-UHFFFAOYSA-N
XLogP2.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 71996907) is 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cc1cnn(Cc2noc3c2CCCC3)c1.
What is the InChIKey of 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is BUHPWEARWDDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-6-13-15(7-9)8-11-10-4-2-3-5-12(10)16-14-11/h6-7H,2-5,8H2,1H3.
What are the key properties of 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 217.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpyrazol-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 71996907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).