benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine

C19H19N3O — CID 87320807

IUPACbenzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESC#Cc1c(C2CCOCC2)nn2cccnc12.c1ccccc1
InChIInChI=1S/C13H13N3O.C6H6/c1-2-11-12(10-4-8-17-9-5-10)15-16-7-3-6-14-13(11)16;1-2-4-6-5-3-1/h1,3,6-7,10H,4-5,8-9H2;1-6H
InChIKeyHNSUXXHERKSXEQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.29
Rot. Bonds1

About benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine

benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 87320807) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Namebenzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID87320807
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Namebenzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESC#Cc1c(C2CCOCC2)nn2cccnc12.c1ccccc1
InChIInChI=1S/C13H13N3O.C6H6/c1-2-11-12(10-4-8-17-9-5-10)15-16-7-3-6-14-13(11)16;1-2-4-6-5-3-1/h1,3,6-7,10H,4-5,8-9H2;1-6H
InChIKeyHNSUXXHERKSXEQ-UHFFFAOYSA-N
XLogP3.29
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine (CID 87320807) is benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine is C#Cc1c(C2CCOCC2)nn2cccnc12.c1ccccc1.
What is the InChIKey of benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is HNSUXXHERKSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.C6H6/c1-2-11-12(10-4-8-17-9-5-10)15-16-7-3-6-14-13(11)16;1-2-4-6-5-3-1/h1,3,6-7,10H,4-5,8-9H2;1-6H.
What are the key properties of benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine?
benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 305.38 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-ethynyl-2-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 87320807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).