5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

C11H15N3O2 — CID 67157699

IUPAC5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1CC1(O)CCOCC1
InChIInChI=1S/C11H15N3O2/c1-14-10(6-9(8-12)13-14)7-11(15)2-4-16-5-3-11/h6,15H,2-5,7H2,1H3
InChIKeyAPAUJJFDIKBCDS-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.38
Rot. Bonds2

About 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 67157699) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID67157699
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1CC1(O)CCOCC1
InChIInChI=1S/C11H15N3O2/c1-14-10(6-9(8-12)13-14)7-11(15)2-4-16-5-3-11/h6,15H,2-5,7H2,1H3
InChIKeyAPAUJJFDIKBCDS-UHFFFAOYSA-N
XLogP0.38
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 67157699) is 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)cc1CC1(O)CCOCC1.
What is the InChIKey of 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is APAUJJFDIKBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-10(6-9(8-12)13-14)7-11(15)2-4-16-5-3-11/h6,15H,2-5,7H2,1H3.
What are the key properties of 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67157699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).