5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H17FN6O — CID 98139030

IUPAC5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21
InChIInChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3/t13-/m1/s1
InChIKeyYBYITWVWCRAYFZ-CYBMUJFWSA-N
MW388.41 g/mol
LogP3.38
Rot. Bonds4

About 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98139030) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98139030
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21
InChIInChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3/t13-/m1/s1
InChIKeyYBYITWVWCRAYFZ-CYBMUJFWSA-N
XLogP3.38
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973405
5-ethyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 10514153
5-(3,7-dimethyloctoxymethyl)-3-(4-phenylsulfanylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21253093
3-(4-fluorophenyl)-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925446
3-phenyl-5-(pyridin-2-yloxymethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98132985
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
5-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973788
5-[2-(2-oxooxolan-3-yl)ethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172657028
5-[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98139214
3-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6484562
3-(4-fluorophenyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973751

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98139030) is 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is C[C@H](Cc1cc(=O)n2[nH]cc(-c3ccc(F)cc3)c2n1)n1nnc2ccccc21.
What is the InChIKey of 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YBYITWVWCRAYFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-13(27-19-5-3-2-4-18(19)25-26-27)10-16-11-20(29)28-21(24-16)17(12-23-28)14-6-8-15(22)9-7-14/h2-9,11-13,23H,10H2,1H3/t13-/m1/s1.
What are the key properties of 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 388.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).