3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate

C19H25N3O2 — CID 102559251

IUPAC3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate
SMILESCc1nn2cc(CCCOC(=O)C3C4CCCCC43)cnc2c1C
InChIInChI=1S/C19H25N3O2/c1-12-13(2)21-22-11-14(10-20-18(12)22)6-5-9-24-19(23)17-15-7-3-4-8-16(15)17/h10-11,15-17H,3-9H2,1-2H3
InChIKeyZETNAUPRNKAJBC-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.26
Rot. Bonds5

About 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate

3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 102559251) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate
PubChem CID102559251
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate
SMILESCc1nn2cc(CCCOC(=O)C3C4CCCCC43)cnc2c1C
InChIInChI=1S/C19H25N3O2/c1-12-13(2)21-22-11-14(10-20-18(12)22)6-5-9-24-19(23)17-15-7-3-4-8-16(15)17/h10-11,15-17H,3-9H2,1-2H3
InChIKeyZETNAUPRNKAJBC-UHFFFAOYSA-N
XLogP3.26
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate (CID 102559251) is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate is Cc1nn2cc(CCCOC(=O)C3C4CCCCC43)cnc2c1C.
What is the InChIKey of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is ZETNAUPRNKAJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-13(2)21-22-11-14(10-20-18(12)22)6-5-9-24-19(23)17-15-7-3-4-8-16(15)17/h10-11,15-17H,3-9H2,1-2H3.
What are the key properties of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate?
3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl bicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 102559251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).