5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine

C14H13N5 — CID 46219025

IUPAC5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCn1ccc(C#CCCc2ccn3nccc3n2)n1
InChIInChI=1S/C14H13N5/c1-18-10-7-13(17-18)5-3-2-4-12-8-11-19-14(16-12)6-9-15-19/h6-11H,2,4H2,1H3
InChIKeyQTUPVBWBCITFGI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.45
Rot. Bonds2

About 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine

5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 46219025) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
PubChem CID46219025
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCn1ccc(C#CCCc2ccn3nccc3n2)n1
InChIInChI=1S/C14H13N5/c1-18-10-7-13(17-18)5-3-2-4-12-8-11-19-14(16-12)6-9-15-19/h6-11H,2,4H2,1H3
InChIKeyQTUPVBWBCITFGI-UHFFFAOYSA-N
XLogP1.45
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (CID 46219025) is 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is Cn1ccc(C#CCCc2ccn3nccc3n2)n1.
What is the InChIKey of 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is QTUPVBWBCITFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-18-10-7-13(17-18)5-3-2-4-12-8-11-19-14(16-12)6-9-15-19/h6-11H,2,4H2,1H3.
What are the key properties of 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 251.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46219025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).