10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one

C17H16N4O — CID 155544193

IUPAC10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESC#Cc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C17H16N4O/c1-2-11-4-3-5-13-16(11)17-19-15(22)10-14(21(17)20-13)12-6-8-18-9-7-12/h1,3-5,10,12,18H,6-9H2,(H,19,22)
InChIKeySXLLSEZAJDPAAZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.62
Rot. Bonds1

About 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one

10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one (PubChem CID 155544193) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one.

Molecular Properties

Compound Name10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
PubChem CID155544193
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESC#Cc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12
InChIInChI=1S/C17H16N4O/c1-2-11-4-3-5-13-16(11)17-19-15(22)10-14(21(17)20-13)12-6-8-18-9-7-12/h1,3-5,10,12,18H,6-9H2,(H,19,22)
InChIKeySXLLSEZAJDPAAZ-UHFFFAOYSA-N
XLogP1.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
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 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The IUPAC name of 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one (CID 155544193) is 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one.
What is the SMILES notation for 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The canonical SMILES for 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one is C#Cc1cccc2nn3c(C4CCNCC4)cc(=O)[nH]c3c12.
What is the InChIKey of 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The InChIKey is SXLLSEZAJDPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-11-4-3-5-13-16(11)17-19-15(22)10-14(21(17)20-13)12-6-8-18-9-7-12/h1,3-5,10,12,18H,6-9H2,(H,19,22).
What are the key properties of 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethynyl-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one is sourced from PubChem (CID 155544193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).