3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

C11H13N3O — CID 71996945

IUPAC3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cnn(Cc2noc3c2CCCC3)c1
InChIInChI=1S/C11H13N3O/c1-2-5-11-9(4-1)10(13-15-11)8-14-7-3-6-12-14/h3,6-7H,1-2,4-5,8H2
InChIKeyBQQHKFGHVHHJRA-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.80
Rot. Bonds2

About 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 71996945) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID71996945
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESc1cnn(Cc2noc3c2CCCC3)c1
InChIInChI=1S/C11H13N3O/c1-2-5-11-9(4-1)10(13-15-11)8-14-7-3-6-12-14/h3,6-7H,1-2,4-5,8H2
InChIKeyBQQHKFGHVHHJRA-UHFFFAOYSA-N
XLogP1.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 71996945) is 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole is c1cnn(Cc2noc3c2CCCC3)c1.
What is the InChIKey of 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is BQQHKFGHVHHJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-5-11-9(4-1)10(13-15-11)8-14-7-3-6-12-14/h3,6-7H,1-2,4-5,8H2.
What are the key properties of 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 203.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazol-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 71996945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).