4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol

C13H23N3O2 — CID 86784765

IUPAC4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol
SMILESCC(CCn1cccn1)NCC1(O)CCOCC1
InChIInChI=1S/C13H23N3O2/c1-12(3-8-16-7-2-6-15-16)14-11-13(17)4-9-18-10-5-13/h2,6-7,12,14,17H,3-5,8-11H2,1H3
InChIKeyLWCKSSPCIHPPEL-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.79
Rot. Bonds6

About 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol

4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol (PubChem CID 86784765) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol
PubChem CID86784765
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol
SMILESCC(CCn1cccn1)NCC1(O)CCOCC1
InChIInChI=1S/C13H23N3O2/c1-12(3-8-16-7-2-6-15-16)14-11-13(17)4-9-18-10-5-13/h2,6-7,12,14,17H,3-5,8-11H2,1H3
InChIKeyLWCKSSPCIHPPEL-UHFFFAOYSA-N
XLogP0.79
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol (CID 86784765) is 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol is CC(CCn1cccn1)NCC1(O)CCOCC1.
What is the InChIKey of 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol?
The InChIKey is LWCKSSPCIHPPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(3-8-16-7-2-6-15-16)14-11-13(17)4-9-18-10-5-13/h2,6-7,12,14,17H,3-5,8-11H2,1H3.
What are the key properties of 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol?
4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol has a molecular weight of 253.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazol-1-ylbutan-2-ylamino)methyl]oxan-4-ol is sourced from PubChem (CID 86784765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).