3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol

C18H21FN4O — CID 16668312

IUPAC3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCCO)c1C
InChIInChI=1S/C18H21FN4O/c1-11-12(2)21-18-16(14-5-7-15(19)8-6-14)13(3)22-23(18)17(11)20-9-4-10-24/h5-8,20,24H,4,9-10H2,1-3H3
InChIKeyNOFMENYFBLEQBE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.25
Rot. Bonds5

About 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol

3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol (PubChem CID 16668312) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
PubChem CID16668312
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCCO)c1C
InChIInChI=1S/C18H21FN4O/c1-11-12(2)21-18-16(14-5-7-15(19)8-6-14)13(3)22-23(18)17(11)20-9-4-10-24/h5-8,20,24H,4,9-10H2,1-3H3
InChIKeyNOFMENYFBLEQBE-UHFFFAOYSA-N
XLogP3.25
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol (CID 16668312) is 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol is Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCCO)c1C.
What is the InChIKey of 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The InChIKey is NOFMENYFBLEQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-11-12(2)21-18-16(14-5-7-15(19)8-6-14)13(3)22-23(18)17(11)20-9-4-10-24/h5-8,20,24H,4,9-10H2,1-3H3.
What are the key properties of 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol has a molecular weight of 328.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-fluorophenyl)-2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 16668312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).