7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H29N3O2 — CID 136838293

IUPAC7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1cc2n(n1)C(C(OC)OC)CCN2
InChIInChI=1S/C16H29N3O2/c1-5-7-8-12(6-2)13-11-15-17-10-9-14(19(15)18-13)16(20-3)21-4/h11-12,14,16-17H,5-10H2,1-4H3
InChIKeySQGRECXWCKQJJW-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.54
Rot. Bonds8

About 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838293) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838293
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1cc2n(n1)C(C(OC)OC)CCN2
InChIInChI=1S/C16H29N3O2/c1-5-7-8-12(6-2)13-11-15-17-10-9-14(19(15)18-13)16(20-3)21-4/h11-12,14,16-17H,5-10H2,1-4H3
InChIKeySQGRECXWCKQJJW-UHFFFAOYSA-N
XLogP3.54
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838293) is 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCCC(CC)c1cc2n(n1)C(C(OC)OC)CCN2.
What is the InChIKey of 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is SQGRECXWCKQJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-7-8-12(6-2)13-11-15-17-10-9-14(19(15)18-13)16(20-3)21-4/h11-12,14,16-17H,5-10H2,1-4H3.
What are the key properties of 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 295.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethoxymethyl)-2-heptan-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).