4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one

C16H15F3N4O — CID 136962472

IUPAC4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one
SMILESO=c1cc(C2CCNCC2)n2nc3c(C(F)(F)F)cccc3c2[nH]1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)11-3-1-2-10-14(11)22-23-12(8-13(24)21-15(10)23)9-4-6-20-7-5-9/h1-3,8-9,20H,4-7H2,(H,21,24)
InChIKeyZTPKBFCZDGGBAL-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.66
Rot. Bonds1

About 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one

4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one (PubChem CID 136962472) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one.

Molecular Properties

Compound Name4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one
PubChem CID136962472
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one
SMILESO=c1cc(C2CCNCC2)n2nc3c(C(F)(F)F)cccc3c2[nH]1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)11-3-1-2-10-14(11)22-23-12(8-13(24)21-15(10)23)9-4-6-20-7-5-9/h1-3,8-9,20H,4-7H2,(H,21,24)
InChIKeyZTPKBFCZDGGBAL-UHFFFAOYSA-N
XLogP2.66
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one?
The IUPAC name of 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one (CID 136962472) is 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one.
What is the SMILES notation for 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one?
The canonical SMILES for 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one is O=c1cc(C2CCNCC2)n2nc3c(C(F)(F)F)cccc3c2[nH]1.
What is the InChIKey of 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one?
The InChIKey is ZTPKBFCZDGGBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)11-3-1-2-10-14(11)22-23-12(8-13(24)21-15(10)23)9-4-6-20-7-5-9/h1-3,8-9,20H,4-7H2,(H,21,24).
What are the key properties of 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one?
4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one has a molecular weight of 336.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-yl-7-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-2-one is sourced from PubChem (CID 136962472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).