4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole

C13H18N4O — CID 67610164

IUPAC4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CC(Cn3ccnc3)CCO2)cn1
InChIInChI=1S/C13H18N4O/c1-16-9-12(7-15-16)13-6-11(2-5-18-13)8-17-4-3-14-10-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3
InChIKeyYYJDZYNCJNFSFL-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.78
Rot. Bonds3

About 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole

4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole (PubChem CID 67610164) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole
PubChem CID67610164
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole
SMILESCn1cc(C2CC(Cn3ccnc3)CCO2)cn1
InChIInChI=1S/C13H18N4O/c1-16-9-12(7-15-16)13-6-11(2-5-18-13)8-17-4-3-14-10-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3
InChIKeyYYJDZYNCJNFSFL-UHFFFAOYSA-N
XLogP1.78
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole (CID 67610164) is 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole is Cn1cc(C2CC(Cn3ccnc3)CCO2)cn1.
What is the InChIKey of 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole?
The InChIKey is YYJDZYNCJNFSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-9-12(7-15-16)13-6-11(2-5-18-13)8-17-4-3-14-10-17/h3-4,7,9-11,13H,2,5-6,8H2,1H3.
What are the key properties of 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole?
4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole has a molecular weight of 246.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(imidazol-1-ylmethyl)oxan-2-yl]-1-methylpyrazole is sourced from PubChem (CID 67610164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).