2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

C11H12ClN3O2 — CID 155324362

IUPAC2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)COC(=O)c1cnn2ccc(Cl)nc12
InChIInChI=1S/C11H12ClN3O2/c1-7(2)6-17-11(16)8-5-13-15-4-3-9(12)14-10(8)15/h3-5,7H,6H2,1-2H3
InChIKeyNMSMRKLKCYKQRB-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.20
Rot. Bonds3

About 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155324362) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155324362
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)COC(=O)c1cnn2ccc(Cl)nc12
InChIInChI=1S/C11H12ClN3O2/c1-7(2)6-17-11(16)8-5-13-15-4-3-9(12)14-10(8)15/h3-5,7H,6H2,1-2H3
InChIKeyNMSMRKLKCYKQRB-UHFFFAOYSA-N
XLogP2.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155324362) is 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)COC(=O)c1cnn2ccc(Cl)nc12.
What is the InChIKey of 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NMSMRKLKCYKQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-7(2)6-17-11(16)8-5-13-15-4-3-9(12)14-10(8)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155324362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).