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

C18H33N3O2 — CID 142375371

IUPAC3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane
SMILESCC.CCCC(=O)C(N)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H27N3O2.C2H6/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13;1-2/h9,13,15H,3-8,10-11,17H2,1-2H3;1-2H3
InChIKeyAAALGPTZZLCPKM-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.88
Rot. Bonds8

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

3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane (PubChem CID 142375371) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane.

Molecular Properties

Compound Name3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane
PubChem CID142375371
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane
SMILESCC.CCCC(=O)C(N)CCn1nc(CC2CCOC2)cc1C
InChIInChI=1S/C16H27N3O2.C2H6/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13;1-2/h9,13,15H,3-8,10-11,17H2,1-2H3;1-2H3
InChIKeyAAALGPTZZLCPKM-UHFFFAOYSA-N
XLogP2.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.88
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;ethane?
The IUPAC name of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane (CID 142375371) is 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane.
What is the SMILES notation for 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane?
The canonical SMILES for 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane is CC.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;ethane?
The InChIKey is AAALGPTZZLCPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.C2H6/c1-3-4-16(20)15(17)5-7-19-12(2)9-14(18-19)10-13-6-8-21-11-13;1-2/h9,13,15H,3-8,10-11,17H2,1-2H3;1-2H3.
What are the key properties of 3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane?
3-amino-1-[5-methyl-3-(oxolan-3-ylmethyl)pyrazol-1-yl]heptan-4-one;ethane has a molecular weight of 323.48 g/mol, XLogP of 2.88, 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;ethane is sourced from PubChem (CID 142375371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).