3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

C16H27N3O2 — CID 135136122

IUPAC3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)C(N)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H27N3O2/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13/h9,13,15H,3-8,10-11,17H2,1-2H3
InChIKeyCATBVOFEJOJDJH-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.86
Rot. Bonds8

About 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one

3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (PubChem CID 135136122) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.

Molecular Properties

Compound Name3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
PubChem CID135136122
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one
SMILESCCCC(=O)C(N)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H27N3O2/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13/h9,13,15H,3-8,10-11,17H2,1-2H3
InChIKeyCATBVOFEJOJDJH-UHFFFAOYSA-N
XLogP1.86
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The IUPAC name of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one (CID 135136122) is 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one.
What is the SMILES notation for 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The canonical SMILES for 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is CCCC(=O)C(N)CCn1nc(CC2CCOC2)cc1C.
What is the InChIKey of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
The InChIKey is CATBVOFEJOJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13/h9,13,15H,3-8,10-11,17H2,1-2H3.
What are the key properties of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one?
3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one has a molecular weight of 293.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one is sourced from PubChem (CID 135136122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).